16171 lines
678 KiB
Plaintext
16171 lines
678 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 20:05:39 2020
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Host name : nazare063.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.400
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.20000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
|
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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Isotopic Masses
|
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|
---------------
|
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|
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F _1 18.998403
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F _2 18.998403
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|
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Total mass: 37.996806 amu
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Natural abundance: 100.000 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|||
|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 1.270025 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 1.270025
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 15.321873 0.000000 1.000000 0.000000
|
|||
|
IC 15.321873 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 32984.15 MHz ( 1.100233 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 33.750000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F s 7 + 8
|
|||
|
5 F s 9 + 10
|
|||
|
6 F pz 15 - 16
|
|||
|
7 F pz 21 - 22
|
|||
|
8 F pz 27 - 28
|
|||
|
9 F pz 33 - 34
|
|||
|
10 F dxx 35 + 36
|
|||
|
11 F dyy 41 + 42
|
|||
|
12 F dzz 45 + 46
|
|||
|
13 F dxx 47 + 48
|
|||
|
14 F dyy 53 + 54
|
|||
|
15 F dzz 57 + 58
|
|||
|
16 F dxx 59 + 60
|
|||
|
17 F dyy 65 + 66
|
|||
|
18 F dzz 69 + 70
|
|||
|
19 F fxxz 75 - 76
|
|||
|
20 F fyyz 85 - 86
|
|||
|
21 F fzzz 89 - 90
|
|||
|
22 F fxxz 95 - 96
|
|||
|
23 F fyyz 105 - 106
|
|||
|
24 F fzzz 109 - 110
|
|||
|
25 F g500 111 + 112
|
|||
|
26 F g500 117 + 118
|
|||
|
27 F g500 121 + 122
|
|||
|
28 F g500 131 + 132
|
|||
|
29 F g500 135 + 136
|
|||
|
30 F g500 139 + 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
31 F px 11 + 12
|
|||
|
32 F px 17 + 18
|
|||
|
33 F px 23 + 24
|
|||
|
34 F px 29 + 30
|
|||
|
35 F dxz 39 - 40
|
|||
|
36 F dxz 51 - 52
|
|||
|
37 F dxz 63 - 64
|
|||
|
38 F fxxx 71 + 72
|
|||
|
39 F fxyy 77 + 78
|
|||
|
40 F fxzz 81 + 82
|
|||
|
41 F fxxx 91 + 92
|
|||
|
42 F fxyy 97 + 98
|
|||
|
43 F fxzz 101 + 102
|
|||
|
44 F g500 115 - 116
|
|||
|
45 F g500 125 - 126
|
|||
|
46 F g500 129 - 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
47 F py 13 + 14
|
|||
|
48 F py 19 + 20
|
|||
|
49 F py 25 + 26
|
|||
|
50 F py 31 + 32
|
|||
|
51 F dyz 43 - 44
|
|||
|
52 F dyz 55 - 56
|
|||
|
53 F dyz 67 - 68
|
|||
|
54 F fxxy 73 + 74
|
|||
|
55 F fyyy 83 + 84
|
|||
|
56 F fyzz 87 + 88
|
|||
|
57 F fxxy 93 + 94
|
|||
|
58 F fyyy 103 + 104
|
|||
|
59 F fyzz 107 + 108
|
|||
|
60 F g500 119 - 120
|
|||
|
61 F g500 133 - 134
|
|||
|
62 F g500 137 - 138
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
63 F dxy 37 + 38
|
|||
|
64 F dxy 49 + 50
|
|||
|
65 F dxy 61 + 62
|
|||
|
66 F fxyz 79 - 80
|
|||
|
67 F fxyz 99 - 100
|
|||
|
68 F g500 113 + 114
|
|||
|
69 F g500 123 + 124
|
|||
|
70 F g500 127 + 128
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
71 F s 1 - 2
|
|||
|
72 F s 3 - 4
|
|||
|
73 F s 5 - 6
|
|||
|
74 F s 7 - 8
|
|||
|
75 F s 9 - 10
|
|||
|
76 F pz 15 + 16
|
|||
|
77 F pz 21 + 22
|
|||
|
78 F pz 27 + 28
|
|||
|
79 F pz 33 + 34
|
|||
|
80 F dxx 35 - 36
|
|||
|
81 F dyy 41 - 42
|
|||
|
82 F dzz 45 - 46
|
|||
|
83 F dxx 47 - 48
|
|||
|
84 F dyy 53 - 54
|
|||
|
85 F dzz 57 - 58
|
|||
|
86 F dxx 59 - 60
|
|||
|
87 F dyy 65 - 66
|
|||
|
88 F dzz 69 - 70
|
|||
|
89 F fxxz 75 + 76
|
|||
|
90 F fyyz 85 + 86
|
|||
|
91 F fzzz 89 + 90
|
|||
|
92 F fxxz 95 + 96
|
|||
|
93 F fyyz 105 + 106
|
|||
|
94 F fzzz 109 + 110
|
|||
|
95 F g500 111 - 112
|
|||
|
96 F g500 117 - 118
|
|||
|
97 F g500 121 - 122
|
|||
|
98 F g500 131 - 132
|
|||
|
99 F g500 135 - 136
|
|||
|
100 F g500 139 - 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
101 F px 11 - 12
|
|||
|
102 F px 17 - 18
|
|||
|
103 F px 23 - 24
|
|||
|
104 F px 29 - 30
|
|||
|
105 F dxz 39 + 40
|
|||
|
106 F dxz 51 + 52
|
|||
|
107 F dxz 63 + 64
|
|||
|
108 F fxxx 71 - 72
|
|||
|
109 F fxyy 77 - 78
|
|||
|
110 F fxzz 81 - 82
|
|||
|
111 F fxxx 91 - 92
|
|||
|
112 F fxyy 97 - 98
|
|||
|
113 F fxzz 101 - 102
|
|||
|
114 F g500 115 + 116
|
|||
|
115 F g500 125 + 126
|
|||
|
116 F g500 129 + 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
117 F py 13 - 14
|
|||
|
118 F py 19 - 20
|
|||
|
119 F py 25 - 26
|
|||
|
120 F py 31 - 32
|
|||
|
121 F dyz 43 + 44
|
|||
|
122 F dyz 55 + 56
|
|||
|
123 F dyz 67 + 68
|
|||
|
124 F fxxy 73 - 74
|
|||
|
125 F fyyy 83 - 84
|
|||
|
126 F fyzz 87 - 88
|
|||
|
127 F fxxy 93 - 94
|
|||
|
128 F fyyy 103 - 104
|
|||
|
129 F fyzz 107 - 108
|
|||
|
130 F g500 119 + 120
|
|||
|
131 F g500 133 + 134
|
|||
|
132 F g500 137 + 138
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
133 F dxy 37 - 38
|
|||
|
134 F dxy 49 - 50
|
|||
|
135 F dxy 61 - 62
|
|||
|
136 F fxyz 79 + 80
|
|||
|
137 F fxyz 99 + 100
|
|||
|
138 F g500 113 - 114
|
|||
|
139 F g500 123 - 124
|
|||
|
140 F g500 127 - 128
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
|||
|
HERMIT - Megabytes written: 71.348
|
|||
|
|
|||
|
Time used in TWOINT is 2.42 seconds
|
|||
|
Total CPU time used in HERMIT: 2.61 seconds
|
|||
|
Total wall time used in HERMIT: 0.66 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-26.387861 -1.867184 -0.781618
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.820906
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.820906
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.388667 -1.420117 -0.524952
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.639094
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.639094
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
|||
|
Host name : nazare063.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
|||
|
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.23 seconds
|
|||
|
WALL time used in FORMSUP is 0.23 seconds
|
|||
|
@ 1 -198.583652919 2.63D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999835
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.760061091 5.68D-01 -1.76D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.996960
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.770120549 1.20D-01 -1.01D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999999
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.771074256 4.23D-02 -9.54D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.998815
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.771158287 7.48D-03 -8.40D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999169
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.771161110 8.61D-04 -2.82D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999116
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.771161162 1.01D-04 -5.18D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999119
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.771161163 1.00D-05 -7.51D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999118
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.771161163 8.68D-07 -8.10D-12 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.771161162729 8.68D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -26.41368341 -1.85314632 -0.80800537 0.45719516 0.64025418
|
|||
|
1.40197434 1.95655372 2.01336915 2.44942639 4.07719469
|
|||
|
4.32184883 5.06921154 5.19819115 5.22819772 6.63796076
|
|||
|
10.63220908 11.31214844 11.89615213 11.90211923 14.64873627
|
|||
|
14.68743541 14.88101446 15.05273782
|
|||
|
|
|||
|
2 B3u -0.84756222 0.55124651 1.47217631 2.08032377 4.15735557
|
|||
|
4.34556971 5.12221930 5.53273759 11.20176110 11.69899068
|
|||
|
14.31351706 14.74522321 15.10253626 15.65577297 31.16954891
|
|||
|
33.86197851
|
|||
|
|
|||
|
3 B2u -0.84756222 0.55124651 1.47217631 2.08032377 4.15735557
|
|||
|
4.34556971 5.12221930 5.53273759 11.20176110 11.69899068
|
|||
|
14.31351706 14.74522321 15.10253626 15.65577297 31.16954891
|
|||
|
33.86197851
|
|||
|
|
|||
|
4 B1g 1.40197434 4.07719469 5.19819115 11.31214844 11.89615213
|
|||
|
14.88101446 15.05273782 31.18577859
|
|||
|
|
|||
|
5 B1u -26.41332616 -1.45383107 0.20997176 0.55294904 0.92884538
|
|||
|
1.77424604 2.00101225 2.38496699 3.66834650 4.95839341
|
|||
|
5.10396206 5.35187522 5.44576019 6.59385532 8.12209594
|
|||
|
11.41044686 11.92993775 12.64435495 13.25787128 14.33789205
|
|||
|
14.92410480 15.58053790
|
|||
|
|
|||
|
6 B2g -0.63296992 0.66874079 2.14718147 2.45131602 4.62630747
|
|||
|
5.23910785 5.50517707 6.45661106 12.05265248 13.40168298
|
|||
|
14.41419846 15.23471278 15.23512070 16.62389664 31.73601979
|
|||
|
34.24485098
|
|||
|
|
|||
|
7 B3g -0.63296992 0.66874079 2.14718147 2.45131602 4.62630747
|
|||
|
5.23910785 5.50517707 6.45661106 12.05265248 13.40168298
|
|||
|
14.41419846 15.23471278 15.23512070 16.62389664 31.73601979
|
|||
|
34.24485098
|
|||
|
|
|||
|
8 Au 1.77424604 5.10396206 5.44576019 11.92993775 12.64435495
|
|||
|
14.92410480 15.58053790 31.40385470
|
|||
|
|
|||
|
E(LUMO) : 0.20997176 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.63296992 au (symmetry 6)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.84294167 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.598 0.320
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -198.771161162729
|
|||
|
@ Nuclear repulsion: 33.750000000000
|
|||
|
@ Electronic energy: -232.521161162729
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000868243
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
|||
|
Host name : nazare063.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7083 -0.0071 0.0037 0.0874 0.0202 0.0000 0.2186
|
|||
|
2 F :s 0.0047 0.6336 0.1995 0.0611 0.0465 0.0000 1.2452
|
|||
|
3 F :s -0.0001 0.0030 -0.0144 -0.8731 -0.2341 0.0000 -2.2106
|
|||
|
4 F :s -0.0015 -0.0016 0.0051 0.0570 0.0117 -0.0000 2.2958
|
|||
|
5 F :s -0.0019 -0.0476 0.1398 3.0914 0.4699 -0.0000 3.5207
|
|||
|
6 F :pz -0.0061 -0.1272 0.6415 -0.1116 0.1981 0.0000 -0.0183
|
|||
|
7 F :pz 0.0030 -0.0093 -0.0039 0.1075 -0.5818 0.0000 -0.3798
|
|||
|
8 F :pz 0.0038 0.0154 0.0161 -0.5366 2.6639 -0.0000 1.5200
|
|||
|
9 F :pz 0.0014 0.0218 -0.0311 0.2790 -1.4055 0.0000 -0.4894
|
|||
|
10 F :dxx -0.0006 0.0011 0.0008 -0.0317 -0.0061 -0.0039 -0.0738
|
|||
|
11 F :dyy -0.0006 0.0011 0.0008 -0.0317 -0.0061 0.0039 -0.0738
|
|||
|
12 F :dzz -0.0001 0.0026 -0.0031 -0.0327 -0.0116 0.0000 -0.0718
|
|||
|
13 F :dxx 0.0011 -0.0021 0.0001 -0.0594 -0.0150 -0.0264 -0.1726
|
|||
|
14 F :dyy 0.0011 -0.0021 0.0001 -0.0594 -0.0150 0.0264 -0.1726
|
|||
|
15 F :dzz -0.0007 0.0016 -0.0043 -0.0608 -0.0133 -0.0000 -0.1183
|
|||
|
16 F :dxx 0.0000 0.0008 -0.0074 -0.5756 -0.1625 -0.3399 -1.3511
|
|||
|
17 F :dyy 0.0000 0.0008 -0.0074 -0.5756 -0.1625 0.3399 -1.3511
|
|||
|
18 F :dzz 0.0001 0.0090 -0.0260 -0.5780 -0.1560 0.0000 -1.0091
|
|||
|
19 F :fxxz -0.0001 0.0003 -0.0005 0.0027 -0.0145 -0.0002 -0.0072
|
|||
|
20 F :fyyz -0.0001 0.0003 -0.0005 0.0027 -0.0145 0.0002 -0.0072
|
|||
|
21 F :fzzz -0.0001 -0.0003 0.0007 0.0030 -0.0121 0.0000 -0.0069
|
|||
|
22 F :fxxz -0.0002 -0.0008 -0.0031 0.0532 -0.2828 0.0074 -0.1753
|
|||
|
23 F :fyyz -0.0002 -0.0008 -0.0031 0.0532 -0.2828 -0.0074 -0.1753
|
|||
|
24 F :fzzz -0.0002 -0.0041 0.0017 0.0564 -0.2749 0.0000 -0.1654
|
|||
|
25 F :g500 -0.0002 0.0002 0.0000 -0.0106 -0.0025 0.0070 -0.0241
|
|||
|
26 F :g500 -0.0003 0.0004 0.0000 -0.0213 -0.0049 -0.0000 -0.0481
|
|||
|
27 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 0.0069 -0.0520
|
|||
|
28 F :g500 -0.0002 0.0002 0.0000 -0.0106 -0.0025 -0.0070 -0.0241
|
|||
|
29 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 -0.0069 -0.0520
|
|||
|
30 F :g500 0.0000 0.0009 -0.0011 -0.0111 -0.0054 0.0000 -0.0314
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s -0.0842 -0.0273 -0.0000 0.0616 0.4014 0.0000
|
|||
|
2 F :s -0.5747 -0.2352 -0.0000 -0.0907 0.8967 0.0000
|
|||
|
3 F :s 0.7554 0.3682 -0.0000 -1.1573 -5.4177 -0.0000
|
|||
|
4 F :s -1.1635 -1.0696 0.0000 2.2541 8.8283 -0.0000
|
|||
|
5 F :s -0.8422 0.1610 -0.0000 0.2580 2.8366 -0.0000
|
|||
|
6 F :pz -0.3321 0.5977 0.0000 0.6186 -0.2402 0.0000
|
|||
|
7 F :pz -1.1507 1.4893 -0.0000 -0.4498 0.2366 0.0000
|
|||
|
8 F :pz 5.1181 -5.7020 0.0000 1.5665 -1.3440 -0.0000
|
|||
|
9 F :pz -0.9816 0.3510 0.0000 -0.1546 0.1335 0.0000
|
|||
|
10 F :dxx 0.0246 0.0094 0.0025 -0.0582 -0.1610 0.0736
|
|||
|
11 F :dyy 0.0246 0.0094 -0.0025 -0.0582 -0.1610 -0.0736
|
|||
|
12 F :dzz 0.0257 0.0069 -0.0000 0.0258 -0.1877 -0.0000
|
|||
|
13 F :dxx 0.0317 0.0061 -0.0096 -0.0761 -0.4071 0.0215
|
|||
|
14 F :dyy 0.0317 0.0061 0.0096 -0.0761 -0.4071 -0.0215
|
|||
|
15 F :dzz 0.1117 0.0632 -0.0000 -0.1200 -0.3806 -0.0000
|
|||
|
16 F :dxx 0.1862 -0.0523 -0.0609 -0.0767 -1.4490 -0.2287
|
|||
|
17 F :dyy 0.1862 -0.0523 0.0609 -0.0767 -1.4490 0.2287
|
|||
|
18 F :dzz 0.7237 0.4443 -0.0000 -0.4918 -1.4083 -0.0000
|
|||
|
19 F :fxxz -0.0246 0.0257 0.0315 -0.0175 0.0158 -0.0010
|
|||
|
20 F :fyyz -0.0246 0.0257 -0.0315 -0.0175 0.0158 0.0010
|
|||
|
21 F :fzzz -0.0242 0.0234 0.0000 -0.0142 0.0147 0.0000
|
|||
|
22 F :fxxz -0.5526 0.6454 -0.3373 -0.1938 0.1677 0.0009
|
|||
|
23 F :fyyz -0.5526 0.6454 0.3373 -0.1938 0.1677 -0.0009
|
|||
|
24 F :fzzz -0.5375 0.6733 -0.0000 -0.3611 0.2502 0.0000
|
|||
|
25 F :g500 0.0125 0.0087 0.0025 -0.0300 -0.0562 0.0475
|
|||
|
26 F :g500 0.0249 0.0175 -0.0000 -0.0599 -0.1124 -0.0000
|
|||
|
27 F :g500 0.0128 -0.0020 0.0080 0.0046 -0.1249 0.0521
|
|||
|
28 F :g500 0.0125 0.0087 -0.0025 -0.0300 -0.0562 -0.0475
|
|||
|
29 F :g500 0.0128 -0.0020 -0.0080 0.0046 -0.1249 -0.0521
|
|||
|
30 F :g500 -0.0007 -0.0040 0.0000 0.0261 -0.0750 0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.6784 -0.3251 0.1894 -0.7121 0.1863 -0.0000 -0.5715
|
|||
|
2 F :px -0.0049 0.5023 0.0634 -1.6187 -0.3292 0.0000 1.2527
|
|||
|
3 F :px 0.0028 -2.3848 -0.2495 6.9697 1.6195 -0.0000 -6.7893
|
|||
|
4 F :px -0.0283 1.0755 -0.0008 -0.6678 -0.2300 0.0000 0.6563
|
|||
|
5 F :dxz -0.0026 0.0014 0.0090 0.0007 0.0584 -0.0000 0.0274
|
|||
|
6 F :dxz -0.0033 0.0003 0.0661 0.0177 -0.0300 -0.0000 0.0094
|
|||
|
7 F :dxz -0.0141 0.0225 0.6183 0.1496 -0.2612 0.0000 -0.1106
|
|||
|
8 F :fxxx 0.0000 0.0126 0.0021 -0.0319 -0.0207 0.0141 0.0700
|
|||
|
9 F :fxyy 0.0000 0.0126 0.0021 -0.0319 -0.0207 -0.0422 0.0700
|
|||
|
10 F :fxzz 0.0010 0.0112 -0.0020 -0.0324 0.0095 -0.0000 0.0786
|
|||
|
11 F :fxxx -0.0011 0.2481 0.0264 -0.7567 -0.1443 -0.1481 1.0437
|
|||
|
12 F :fxyy -0.0011 0.2481 0.0264 -0.7567 -0.1443 0.4442 1.0437
|
|||
|
13 F :fxzz 0.0037 0.2508 0.0445 -0.7635 -0.5837 -0.0000 0.9319
|
|||
|
14 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 0.0021 0.0153
|
|||
|
15 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 -0.0062 0.0153
|
|||
|
16 F :g500 -0.0009 0.0002 -0.0125 -0.0033 0.0466 0.0000 0.0161
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px -0.0147 0.0900 0.0000 5.3110
|
|||
|
2 F :px 0.0445 -0.1417 -0.0000 -2.5216
|
|||
|
3 F :px -0.3331 0.5761 -0.0000 -5.7909
|
|||
|
4 F :px 0.0114 -0.0724 -0.0000 -1.0824
|
|||
|
5 F :dxz -0.1498 -0.0262 0.0000 -0.0247
|
|||
|
6 F :dxz 0.0216 0.5607 -0.0000 0.3448
|
|||
|
7 F :dxz 0.4372 -0.0384 -0.0000 -0.0001
|
|||
|
8 F :fxxx 0.0028 -0.0192 -0.0022 0.0450
|
|||
|
9 F :fxyy 0.0028 -0.0192 0.0067 0.0450
|
|||
|
10 F :fxzz 0.0177 0.0289 0.0000 0.0399
|
|||
|
11 F :fxxx 0.1240 -0.0742 -0.0041 0.5662
|
|||
|
12 F :fxyy 0.1240 -0.0742 0.0124 0.5662
|
|||
|
13 F :fxzz -0.1405 -0.1338 0.0000 0.5510
|
|||
|
14 F :g500 -0.0873 0.0971 -0.1433 -0.0521
|
|||
|
15 F :g500 -0.0873 0.0971 0.4300 -0.0521
|
|||
|
16 F :g500 -0.1123 -0.2622 0.0000 -0.0298
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.6784 -0.3251 0.1894 -0.7121 0.1863 -0.0000 -0.5715
|
|||
|
2 F :py -0.0049 0.5023 0.0634 -1.6187 -0.3292 0.0000 1.2527
|
|||
|
3 F :py 0.0028 -2.3848 -0.2495 6.9697 1.6195 -0.0000 -6.7893
|
|||
|
4 F :py -0.0283 1.0755 -0.0008 -0.6678 -0.2300 0.0000 0.6563
|
|||
|
5 F :dyz -0.0026 0.0014 0.0090 0.0007 0.0584 -0.0000 0.0274
|
|||
|
6 F :dyz -0.0033 0.0003 0.0661 0.0177 -0.0300 -0.0000 0.0094
|
|||
|
7 F :dyz -0.0141 0.0225 0.6183 0.1496 -0.2612 0.0000 -0.1106
|
|||
|
8 F :fxxy 0.0000 0.0126 0.0021 -0.0319 -0.0207 -0.0422 0.0700
|
|||
|
9 F :fyyy 0.0000 0.0126 0.0021 -0.0319 -0.0207 0.0141 0.0700
|
|||
|
10 F :fyzz 0.0010 0.0112 -0.0020 -0.0324 0.0095 -0.0000 0.0786
|
|||
|
11 F :fxxy -0.0011 0.2481 0.0264 -0.7567 -0.1443 0.4442 1.0437
|
|||
|
12 F :fyyy -0.0011 0.2481 0.0264 -0.7567 -0.1443 -0.1481 1.0437
|
|||
|
13 F :fyzz 0.0037 0.2508 0.0445 -0.7635 -0.5837 -0.0000 0.9319
|
|||
|
14 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 -0.0062 0.0153
|
|||
|
15 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 0.0021 0.0153
|
|||
|
16 F :g500 -0.0009 0.0002 -0.0125 -0.0033 0.0466 0.0000 0.0161
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py -0.0147 0.0900 0.0000 5.3110
|
|||
|
2 F :py 0.0445 -0.1417 -0.0000 -2.5216
|
|||
|
3 F :py -0.3331 0.5761 -0.0000 -5.7909
|
|||
|
4 F :py 0.0114 -0.0724 -0.0000 -1.0824
|
|||
|
5 F :dyz -0.1498 -0.0262 0.0000 -0.0247
|
|||
|
6 F :dyz 0.0216 0.5607 -0.0000 0.3448
|
|||
|
7 F :dyz 0.4372 -0.0384 -0.0000 -0.0001
|
|||
|
8 F :fxxy 0.0028 -0.0192 0.0067 0.0450
|
|||
|
9 F :fyyy 0.0028 -0.0192 -0.0022 0.0450
|
|||
|
10 F :fyzz 0.0177 0.0289 0.0000 0.0399
|
|||
|
11 F :fxxy 0.1240 -0.0742 0.0124 0.5662
|
|||
|
12 F :fyyy 0.1240 -0.0742 -0.0041 0.5662
|
|||
|
13 F :fyzz -0.1405 -0.1338 0.0000 0.5510
|
|||
|
14 F :g500 -0.0873 0.0971 0.4300 -0.0521
|
|||
|
15 F :g500 -0.0873 0.0971 -0.1433 -0.0521
|
|||
|
16 F :g500 -0.1123 -0.2622 0.0000 -0.0298
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0079 -0.0049 0.1472 -0.0097 -0.0000 -0.1775 -0.0402
|
|||
|
2 F :dxy 0.0527 0.0191 0.0430 -0.0396 0.0000 3.8865 1.0199
|
|||
|
3 F :dxy 0.6797 0.1219 -0.4575 -0.0131 0.0000 0.1075 -0.0005
|
|||
|
4 F :fxyz 0.0004 -0.0629 -0.0020 0.0156 -0.0000 -0.2095 0.7803
|
|||
|
5 F :fxyz -0.0148 0.6747 0.0018 0.0607 0.0000 0.0861 -0.3032
|
|||
|
6 F :g500 -0.0140 -0.0050 0.0951 -0.0706 -0.2040 -0.4948 -0.1252
|
|||
|
7 F :g500 -0.0140 -0.0050 0.0951 -0.0706 0.2040 -0.4948 -0.1252
|
|||
|
8 F :g500 -0.0138 -0.0160 0.1042 0.4547 -0.0000 -0.4767 -0.1502
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7858
|
|||
|
2 F :dxy 15.3366
|
|||
|
3 F :dxy -0.4290
|
|||
|
6 F :g500 -1.6353
|
|||
|
7 F :g500 -1.6353
|
|||
|
8 F :g500 -1.6441
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7083 -0.0039 0.0017 -0.0320 0.0953 0.0000 -0.0956
|
|||
|
2 F :s 0.0045 0.7031 -0.2843 -0.0798 0.1425 0.0000 -0.5587
|
|||
|
3 F :s -0.0002 0.0082 0.0020 0.2160 -1.2547 -0.0000 0.7274
|
|||
|
4 F :s -0.0012 0.0060 0.0496 -0.1362 -1.1841 -0.0000 -0.7777
|
|||
|
5 F :s -0.0013 0.0188 -0.9363 0.6405 10.6553 0.0000 0.5928
|
|||
|
6 F :pz -0.0058 0.1302 0.6512 0.4798 0.0749 0.0000 -0.7246
|
|||
|
7 F :pz 0.0034 -0.0009 0.0632 -0.2377 -0.1489 -0.0000 -0.5371
|
|||
|
8 F :pz 0.0014 -0.0191 -0.3238 1.3331 0.7558 -0.0000 2.7237
|
|||
|
9 F :pz 0.0011 -0.0174 0.8239 -1.7268 -3.2497 -0.0000 -1.2420
|
|||
|
10 F :dxx -0.0005 0.0022 -0.0022 0.0094 -0.0370 -0.0025 0.0264
|
|||
|
11 F :dyy -0.0005 0.0022 -0.0022 0.0094 -0.0370 0.0025 0.0264
|
|||
|
12 F :dzz -0.0001 0.0003 -0.0005 0.0139 -0.0356 -0.0000 0.0366
|
|||
|
13 F :dxx 0.0012 -0.0005 -0.0024 0.0184 -0.0845 -0.0384 0.0557
|
|||
|
14 F :dyy 0.0012 -0.0005 -0.0024 0.0184 -0.0845 0.0384 0.0557
|
|||
|
15 F :dzz -0.0009 -0.0007 0.0088 -0.0056 -0.1182 0.0000 0.0171
|
|||
|
16 F :dxx 0.0000 0.0053 0.0226 0.0789 -1.1067 -0.4114 0.2395
|
|||
|
17 F :dyy 0.0000 0.0053 0.0226 0.0789 -1.1067 0.4114 0.2395
|
|||
|
18 F :dzz 0.0005 -0.0005 -0.0136 0.3235 -0.9488 -0.0000 1.1859
|
|||
|
19 F :fxxz -0.0001 -0.0000 0.0035 -0.0119 -0.0040 0.0006 -0.0302
|
|||
|
20 F :fyyz -0.0001 -0.0000 0.0035 -0.0119 -0.0040 -0.0006 -0.0302
|
|||
|
21 F :fzzz -0.0001 0.0003 0.0026 -0.0077 -0.0023 -0.0000 -0.0194
|
|||
|
22 F :fxxz 0.0001 0.0008 0.0377 -0.1346 -0.0677 -0.0066 -0.3186
|
|||
|
23 F :fyyz 0.0001 0.0008 0.0377 -0.1346 -0.0677 0.0066 -0.3186
|
|||
|
24 F :fzzz -0.0000 0.0015 0.0463 -0.1719 -0.0972 0.0000 -0.4241
|
|||
|
25 F :g500 -0.0002 0.0004 -0.0004 0.0032 -0.0129 0.0087 0.0106
|
|||
|
26 F :g500 -0.0003 0.0009 -0.0007 0.0064 -0.0257 0.0000 0.0212
|
|||
|
27 F :g500 -0.0001 0.0006 0.0000 0.0042 -0.0288 0.0079 0.0119
|
|||
|
28 F :g500 -0.0002 0.0004 -0.0004 0.0032 -0.0129 -0.0087 0.0106
|
|||
|
29 F :g500 -0.0001 0.0006 0.0000 0.0042 -0.0288 -0.0079 0.0119
|
|||
|
30 F :g500 0.0001 0.0001 -0.0003 0.0051 -0.0111 -0.0000 0.0116
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s -0.2120 0.0493 0.0539 0.0000 -0.3891
|
|||
|
2 F :s -1.2234 0.2527 0.0377 0.0000 -0.8752
|
|||
|
3 F :s 2.6554 -1.2438 -0.0322 -0.0000 6.4696
|
|||
|
4 F :s -1.1995 0.3925 0.2517 0.0000 -9.2119
|
|||
|
5 F :s -10.8593 -0.1927 -2.6870 0.0000 -8.3031
|
|||
|
6 F :pz 0.1420 0.1861 -0.2243 0.0000 0.1483
|
|||
|
7 F :pz 0.1660 -4.3442 0.2504 -0.0000 -0.0900
|
|||
|
8 F :pz -0.8051 17.4919 -2.8600 -0.0000 0.3251
|
|||
|
9 F :pz 2.5317 0.1220 1.4662 -0.0000 1.4739
|
|||
|
10 F :dxx 0.0762 -0.0297 -0.0344 0.0439 0.1585
|
|||
|
11 F :dyy 0.0762 -0.0297 -0.0344 -0.0439 0.1585
|
|||
|
12 F :dzz 0.0637 0.0043 0.0063 -0.0000 0.1924
|
|||
|
13 F :dxx 0.2012 -0.0497 -0.0441 0.0105 0.4688
|
|||
|
14 F :dyy 0.2012 -0.0497 -0.0441 -0.0105 0.4688
|
|||
|
15 F :dzz 0.2163 -0.2348 0.1690 -0.0000 0.6109
|
|||
|
16 F :dxx 2.0056 -0.4296 0.3225 -0.0958 2.2553
|
|||
|
17 F :dyy 2.0056 -0.4296 0.3225 0.0958 2.2553
|
|||
|
18 F :dzz 1.2271 -2.8368 -0.8326 -0.0000 1.5699
|
|||
|
19 F :fxxz 0.0072 -0.0224 0.0730 0.0244 0.0015
|
|||
|
20 F :fyyz 0.0072 -0.0224 0.0730 -0.0244 0.0015
|
|||
|
21 F :fzzz 0.0017 -0.0249 0.0486 0.0000 -0.0077
|
|||
|
22 F :fxxz 0.0777 -1.5854 0.5254 -0.3300 -0.0520
|
|||
|
23 F :fyyz 0.0777 -1.5854 0.5254 0.3300 -0.0520
|
|||
|
24 F :fzzz 0.1434 -1.6435 0.7862 0.0000 0.0567
|
|||
|
25 F :g500 0.0259 -0.0197 -0.0129 0.0288 0.0577
|
|||
|
26 F :g500 0.0518 -0.0395 -0.0259 -0.0000 0.1154
|
|||
|
27 F :g500 0.0606 -0.0058 0.0137 0.0217 0.1452
|
|||
|
28 F :g500 0.0259 -0.0197 -0.0129 -0.0288 0.0577
|
|||
|
29 F :g500 0.0606 -0.0058 0.0137 -0.0217 0.1452
|
|||
|
30 F :g500 0.0245 0.0175 0.0010 -0.0000 0.0687
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7553 -0.3071 -0.5297 0.3689 -0.0000 0.5939 0.2832
|
|||
|
2 F :px -0.0033 0.5726 -1.2971 1.4719 -0.0000 -1.5335 -0.5924
|
|||
|
3 F :px -0.0019 -2.6528 5.5936 -6.0334 0.0000 7.8351 2.5229
|
|||
|
4 F :px 0.0268 1.7542 -1.1722 0.3717 -0.0000 -1.0079 -0.0104
|
|||
|
5 F :dxz 0.0001 0.0021 0.0012 -0.0078 0.0000 -0.0424 0.1702
|
|||
|
6 F :dxz 0.0000 0.0044 0.0668 0.0947 -0.0000 -0.0210 -0.0085
|
|||
|
7 F :dxz 0.0016 -0.0165 0.7276 1.0744 -0.0000 0.1029 -0.9083
|
|||
|
8 F :fxxx 0.0002 0.0123 -0.0247 0.0207 0.0134 -0.0723 -0.0157
|
|||
|
9 F :fxyy 0.0002 0.0123 -0.0247 0.0207 -0.0401 -0.0723 -0.0157
|
|||
|
10 F :fxzz 0.0007 0.0118 -0.0228 0.0251 -0.0000 -0.0707 -0.0233
|
|||
|
11 F :fxxx 0.0004 0.2727 -0.5992 0.6408 -0.1535 -1.1351 -0.3574
|
|||
|
12 F :fxyy 0.0004 0.2727 -0.5992 0.6408 0.4605 -1.1351 -0.3574
|
|||
|
13 F :fxzz 0.0012 0.2721 -0.6075 0.6340 -0.0000 -1.0909 -0.3055
|
|||
|
14 F :g500 0.0000 0.0017 -0.0162 -0.0234 -0.0009 -0.0269 0.1124
|
|||
|
15 F :g500 0.0000 0.0017 -0.0162 -0.0234 0.0027 -0.0269 0.1124
|
|||
|
16 F :g500 0.0002 0.0009 -0.0112 -0.0189 0.0000 -0.0238 0.0943
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px -0.0317 0.0000 1.5097 4.9497
|
|||
|
2 F :px -0.6731 -0.0000 -0.6730 -2.2687
|
|||
|
3 F :px 2.4107 -0.0000 -1.7901 -5.7451
|
|||
|
4 F :px 0.0988 0.0000 -0.3704 -0.8759
|
|||
|
5 F :dxz 0.0241 0.0000 -0.0458 0.0460
|
|||
|
6 F :dxz -0.0577 -0.0000 1.0633 -1.1302
|
|||
|
7 F :dxz -1.1759 0.0000 0.3223 -0.1205
|
|||
|
8 F :fxxx 0.0115 0.0059 0.0536 0.0224
|
|||
|
9 F :fxyy 0.0115 -0.0176 0.0536 0.0224
|
|||
|
10 F :fxzz -0.0471 -0.0000 -0.1322 0.1026
|
|||
|
11 F :fxxx -0.3952 0.0016 0.1744 0.5645
|
|||
|
12 F :fxyy -0.3952 -0.0047 0.1744 0.5645
|
|||
|
13 F :fxzz 0.5398 0.0000 0.0360 0.6042
|
|||
|
14 F :g500 0.0175 -0.1452 -0.2862 0.1751
|
|||
|
15 F :g500 0.0175 0.4356 -0.2862 0.1751
|
|||
|
16 F :g500 0.0384 0.0000 0.0688 0.1001
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7553 -0.3071 -0.5297 0.3689 -0.0000 0.5939 0.2832
|
|||
|
2 F :py -0.0033 0.5726 -1.2971 1.4719 0.0000 -1.5335 -0.5924
|
|||
|
3 F :py -0.0019 -2.6528 5.5936 -6.0334 0.0000 7.8351 2.5229
|
|||
|
4 F :py 0.0268 1.7542 -1.1722 0.3717 -0.0000 -1.0079 -0.0104
|
|||
|
5 F :dyz 0.0001 0.0021 0.0012 -0.0078 0.0000 -0.0424 0.1702
|
|||
|
6 F :dyz 0.0000 0.0044 0.0668 0.0947 0.0000 -0.0210 -0.0085
|
|||
|
7 F :dyz 0.0016 -0.0165 0.7276 1.0744 -0.0000 0.1029 -0.9083
|
|||
|
8 F :fxxy 0.0002 0.0123 -0.0247 0.0207 -0.0401 -0.0723 -0.0157
|
|||
|
9 F :fyyy 0.0002 0.0123 -0.0247 0.0207 0.0134 -0.0723 -0.0157
|
|||
|
10 F :fyzz 0.0007 0.0118 -0.0228 0.0251 -0.0000 -0.0707 -0.0233
|
|||
|
11 F :fxxy 0.0004 0.2727 -0.5992 0.6408 0.4605 -1.1351 -0.3574
|
|||
|
12 F :fyyy 0.0004 0.2727 -0.5992 0.6408 -0.1535 -1.1351 -0.3574
|
|||
|
13 F :fyzz 0.0012 0.2721 -0.6075 0.6340 -0.0000 -1.0909 -0.3055
|
|||
|
14 F :g500 0.0000 0.0017 -0.0162 -0.0234 0.0027 -0.0269 0.1124
|
|||
|
15 F :g500 0.0000 0.0017 -0.0162 -0.0234 -0.0009 -0.0269 0.1124
|
|||
|
16 F :g500 0.0002 0.0009 -0.0112 -0.0189 0.0000 -0.0238 0.0943
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py -0.0317 0.0000 1.5097 4.9497
|
|||
|
2 F :py -0.6731 -0.0000 -0.6730 -2.2687
|
|||
|
3 F :py 2.4107 -0.0000 -1.7901 -5.7451
|
|||
|
4 F :py 0.0988 -0.0000 -0.3704 -0.8759
|
|||
|
5 F :dyz 0.0241 0.0000 -0.0458 0.0460
|
|||
|
6 F :dyz -0.0577 -0.0000 1.0633 -1.1302
|
|||
|
7 F :dyz -1.1759 -0.0000 0.3223 -0.1205
|
|||
|
8 F :fxxy 0.0115 -0.0176 0.0536 0.0224
|
|||
|
9 F :fyyy 0.0115 0.0059 0.0536 0.0224
|
|||
|
10 F :fyzz -0.0471 0.0000 -0.1322 0.1026
|
|||
|
11 F :fxxy -0.3952 -0.0047 0.1744 0.5645
|
|||
|
12 F :fyyy -0.3952 0.0016 0.1744 0.5645
|
|||
|
13 F :fyzz 0.5398 0.0000 0.0360 0.6042
|
|||
|
14 F :g500 0.0175 0.4356 -0.2862 0.1751
|
|||
|
15 F :g500 0.0175 -0.1452 -0.2862 0.1751
|
|||
|
16 F :g500 0.0384 0.0000 0.0688 0.1001
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0050 0.0878 0.1342 -0.0000 0.0064 -0.1991 0.0336
|
|||
|
2 F :dxy 0.0769 0.0211 -0.0017 0.0000 -0.0106 4.0639 -0.4930
|
|||
|
3 F :dxy 0.8228 -0.1916 -0.5956 0.0000 0.0677 0.1352 -0.1134
|
|||
|
4 F :fxyz -0.0012 0.0488 -0.0396 -0.0000 -0.1239 -0.0871 -0.8247
|
|||
|
5 F :fxyz 0.0132 -0.6601 0.5247 0.0000 -0.0609 0.0322 0.4762
|
|||
|
6 F :g500 -0.0174 0.0575 0.0852 -0.2042 -0.0807 -0.5126 0.0824
|
|||
|
7 F :g500 -0.0174 0.0575 0.0852 0.2042 -0.0807 -0.5126 0.0824
|
|||
|
8 F :g500 -0.0158 0.0433 0.0969 -0.0000 0.4696 -0.5271 -0.0372
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7926
|
|||
|
2 F :dxy 15.3357
|
|||
|
3 F :dxy -0.4805
|
|||
|
6 F :g500 -1.6343
|
|||
|
7 F :g500 -1.6343
|
|||
|
8 F :g500 -1.6261
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.65 seconds
|
|||
|
Total wall time used in SIRIUS : 0.33 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
|||
|
Host name : nazare063.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4137
|
|||
|
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4133
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -199.3291340966451060
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -199.3290987332263740
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -199.3343305820908995
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -199.3350766260882949
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -199.3349898348820375
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -199.3349846937619816
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -199.3349916305599265
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -199.3349914300594037
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -199.3349914372911655
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -199.334991437291
|
|||
|
Final 2-norm of the CC vector function: 4.55794092D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7711611627
|
|||
|
|
|||
|
Total MP2 energy: -199.3291340966
|
|||
|
|
|||
|
Total CC2 energy: -199.3349914373
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54875
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.128
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8825814825 24.0162638161
|
|||
|
2 0.9136430430 24.8614918735
|
|||
|
3 0.9200884762 25.0368810331
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.452409954820638
|
|||
|
@@ 1 2 -198.421348394303322
|
|||
|
@@ 1 3 -198.414902961087904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0127 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9071
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | 0.674417 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.674417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.041853 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.041853 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.063827 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.063827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195972
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8615 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3015 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0680
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | -0.328814 |
|
|||
|
| 2 2 | 1 1 | 55 | | -0.261702 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.261702 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.585653 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.585653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.053464 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.073569 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.073569 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.058935 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.058935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194218
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047743
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9092 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8420
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.864460 |
|
|||
|
| 2 2 | 1 1 | 55 | | -0.270643 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.270643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.041707 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.041707 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.048040 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.046433 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.046027 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.046027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195866
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040452
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.128
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8316085985 22.6292210867
|
|||
|
2 0.8652926881 23.5458117891
|
|||
|
3 0.8998530781 24.4862478399
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.503382838769397
|
|||
|
@@ 1 2 -198.469698749222118
|
|||
|
@@ 1 3 -198.435138359222123
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9459 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4753 % / 0.5788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6885
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.247212 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.319779 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.319779 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.585901 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.585901 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.022243 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | 0.020763 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.024623 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.020763 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.024623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198943
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6597 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4429 % / 0.8973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5797
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | -0.255203 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.255203 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.651741 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.651741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028569 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | -0.026879 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.028453 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.026879 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.028453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198655
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4862 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8029 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4020 % / 0.7951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.930202 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.226165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.021942 |
|
|||
|
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.021942 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.031831 |
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.021954 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.021954 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.025300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9592
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198799
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021882
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2655595748 7.2262436196
|
|||
|
2 0.7276802593 19.8011871177
|
|||
|
3 0.8415151680 22.8987925550
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.069431862523174
|
|||
|
@@ 2 2 -198.607311177996962
|
|||
|
@@ 2 3 -198.493476269288408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5157 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.947137 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.250099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.093429 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.054732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196485
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9845 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0155 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3518
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | -0.231587 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.936269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.045107 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.086132 |
|
|||
|
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.058623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194920
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8988 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6582 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8430
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | 0.956809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.053440 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.133647 |
|
|||
|
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.074748 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.058325 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193554
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050366
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2133326383 5.8050763845
|
|||
|
2 0.7134448452 19.4138217964
|
|||
|
3 0.8230971877 22.3976138154
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.121658799019855
|
|||
|
@@ 2 2 -198.621546592051715
|
|||
|
@@ 2 3 -198.511894249638203
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2800 % / 0.7688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.953007 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.273015 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.040419 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025514 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198948
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5960 % / 1.1334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5382
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | -0.203767 |
|
|||
|
| 5 6 | 1 1 | 81 | | -0.251592 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.929493 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047529 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.041959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3976 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9369 % / 1.5631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2450
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | 0.952013 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.060218 |
|
|||
|
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.035665 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.067627 |
|
|||
|
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.037763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197484
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031623
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2655595748 7.2262436196
|
|||
|
2 0.7276802593 19.8011871177
|
|||
|
3 0.8415151680 22.8987925550
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.069431862523174
|
|||
|
@@ 3 2 -198.607311177996962
|
|||
|
@@ 3 3 -198.493476269288408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5157 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.947137 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.250099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.093429 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.054732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196485
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9845 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0155 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3518
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | -0.231587 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.936269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.045107 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.086132 |
|
|||
|
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.058623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194920
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8988 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6582 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8430
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | 0.956809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.053440 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.133647 |
|
|||
|
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.074748 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.058325 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193554
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050366
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2133326383 5.8050763845
|
|||
|
2 0.7134448452 19.4138217964
|
|||
|
3 0.8230971877 22.3976138154
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.121658799019826
|
|||
|
@@ 3 2 -198.621546592051686
|
|||
|
@@ 3 3 -198.511894249638203
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2800 % / 0.7688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.953007 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.273015 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.040419 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025514 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198948
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5960 % / 1.1334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5382
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | -0.203767 |
|
|||
|
| 5 7 | 1 1 | 89 | | -0.251592 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.929493 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047529 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.041959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3976 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9369 % / 1.5631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2450
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | 0.952013 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.035665 |
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.060218 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.067627 |
|
|||
|
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.037763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197484
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031623
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8825815402 24.0162653876
|
|||
|
2 0.8827608874 24.0211456723
|
|||
|
3 0.9420402868 25.6342201848
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.452409897069657
|
|||
|
@@ 4 2 -198.452230549902367
|
|||
|
@@ 4 3 -198.392951150511095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6841
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.673034 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.673186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063697 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195592
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8818 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8252
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.671309 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.670917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063038 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.063001 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9533
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195839
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7828
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.668691 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.668567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.097616 |
|
|||
|
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.054230 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.097639 |
|
|||
|
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.054238 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193358
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051114
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8652929890 23.5458199791
|
|||
|
2 0.8832435487 24.0342795533
|
|||
|
3 0.9365714857 25.4854065378
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.469698448246561
|
|||
|
@@ 4 2 -198.451747888640000
|
|||
|
@@ 4 3 -198.398419951579768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6597 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4429 % / 0.8973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5797
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.255200 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.255199 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.651745 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.651740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.026880 |
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.028454 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.026879 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.028453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198655
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5310 % / 1.0648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.679992 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.679978 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.030171 |
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.031949 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.030171 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.031949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198398
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2319 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0550 % / 1.7131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9268
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.652255 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.652228 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.242634 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.242619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.045852 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.045858 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.049924 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.049931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197213
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033275
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.114
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.129
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6347578571 17.2726399312
|
|||
|
2 0.7510174155 20.4362234423
|
|||
|
3 0.8220813292 22.3699708996
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.700233580142282
|
|||
|
@@ 5 2 -198.583974021762231
|
|||
|
@@ 5 3 -198.512910108133127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5595 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.344348 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.344348 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.827625 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.045349 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.067719 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4580 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5420 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5844
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.688520 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.688520 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.069027 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.069027 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.067522 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.067522 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195405
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042624
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3700 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8318 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2836
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.575210 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.575210 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.460728 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.197136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.074538 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.074538 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060712 |
|
|||
|
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.049887 |
|
|||
|
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.049887 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060712 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194763
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045467
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.114
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.129
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4244260856 11.5492212853
|
|||
|
2 0.7171227689 19.5139031891
|
|||
|
3 0.7383409776 20.0912800202
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.910565351643697
|
|||
|
@@ 5 2 -198.617868668433744
|
|||
|
@@ 5 3 -198.596650459664289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1461 % / 0.3898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6234
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.944692 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.304848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002980 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004360 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.008445 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007334 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005755 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004945 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006658 |
|
|||
|
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003052 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003985 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003654 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.013295 |
|
|||
|
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.006939 |
|
|||
|
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.003913 |
|
|||
|
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006095 |
|
|||
|
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.004590 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006580 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003642 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006580 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003642 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.009699 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.006263 |
|
|||
|
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003456 |
|
|||
|
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003456 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.007741 |
|
|||
|
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.002982 |
|
|||
|
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.003986 |
|
|||
|
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.003783 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003170 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006658 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014314 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.008717 |
|
|||
|
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004749 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004803 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008380 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.005183 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005261 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.006619 |
|
|||
|
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004061 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003322 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003594 |
|
|||
|
| 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003144 |
|
|||
|
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003279 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005261 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.006619 |
|
|||
|
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004061 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003322 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003594 |
|
|||
|
| 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003144 |
|
|||
|
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003279 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003593 |
|
|||
|
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003415 |
|
|||
|
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004430 |
|
|||
|
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005362 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003006 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003593 |
|
|||
|
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003415 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004646 |
|
|||
|
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003818 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003682 |
|
|||
|
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003116 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003285 |
|
|||
|
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003818 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003682 |
|
|||
|
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003116 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003285 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003498 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006328 |
|
|||
|
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003141 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003561 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003808 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004765 |
|
|||
|
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | 0.003299 |
|
|||
|
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003884 |
|
|||
|
| 6 6 2 6 | 6 2 1 1 | 62 114 | (-) 16221 | -0.003246 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003102 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003851 |
|
|||
|
| 6 6 2 6 | 7 3 1 1 | 63 115 | (-) 16365 | 0.002983 |
|
|||
|
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003335 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003178 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007136 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.009776 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003561 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003808 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004765 |
|
|||
|
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | 0.003299 |
|
|||
|
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003884 |
|
|||
|
| 5 7 1 7 | 19 2 2 1 | 47 129 | (-) 18351 | -0.003246 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003102 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003851 |
|
|||
|
| 5 7 1 7 | 20 3 2 1 | 48 130 | (-) 18495 | 0.002983 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007136 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.009776 |
|
|||
|
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003335 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003178 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.003454 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003858 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.004356 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004982 |
|
|||
|
| 6 1 1 2 | 3 2 2 1 | 18 32 | (+) 23920 | -0.003072 |
|
|||
|
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | 0.002974 |
|
|||
|
| 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | 0.003328 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005385 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.006490 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003291 |
|
|||
|
| 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003109 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.003454 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003858 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.004356 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004982 |
|
|||
|
| 7 1 1 3 | 3 2 2 1 | 18 40 | (+) 38304 | -0.003072 |
|
|||
|
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.002974 |
|
|||
|
| 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | 0.003328 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005385 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.006490 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003291 |
|
|||
|
| 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199463
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5139 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5624 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6045 % / 0.8331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2800
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.688792 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.688792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.033664 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.033664 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.030165 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.030165 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198557
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3839 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5729 % / 1.0432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8023
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.696701 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.696701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.034194 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.034194 |
|
|||
|
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.027527 |
|
|||
|
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.027527 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.032267 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.032267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198377
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025425
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4581257393 12.4662355090
|
|||
|
2 0.6446510797 17.5418482122
|
|||
|
3 0.8304842405 22.5986257494
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.876865697973471
|
|||
|
@@ 6 2 -198.690340357549957
|
|||
|
@@ 6 3 -198.504507196762148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.941417 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.244952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.124554 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.068547 |
|
|||
|
| 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.046017 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.051748 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195105
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.964105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.057931 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.095057 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.054417 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.050834 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4537 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5821
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.951394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.056006 |
|
|||
|
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.089030 |
|
|||
|
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | -0.048004 |
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.049741 |
|
|||
|
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.048124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195401
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042644
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4165375578 11.3345635225
|
|||
|
2 0.6319982072 17.1975460361
|
|||
|
3 0.8265215626 22.4907957976
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.918453879517159
|
|||
|
@@ 6 2 -198.702993230093284
|
|||
|
@@ 6 3 -198.508469874697568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7272 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2955 % / 0.9773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8072
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.953824 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.264588 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.050843 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.031343 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.025212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198723
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3099 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6113 % / 1.0788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6269
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.978178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.028563 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.047172 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198303
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5631 % / 1.0767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7448
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.958018 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.217470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.027543 |
|
|||
|
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.043839 |
|
|||
|
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.044224 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198353
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025611
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 91
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4581257393 12.4662355090
|
|||
|
2 0.6446510797 17.5418482122
|
|||
|
3 0.8304842405 22.5986257494
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.876865697973471
|
|||
|
@@ 7 2 -198.690340357549928
|
|||
|
@@ 7 3 -198.504507196762120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.941417 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.244952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.124554 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.068547 |
|
|||
|
| 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.046017 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.051748 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195105
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.964105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.057931 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.095057 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.054417 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.050834 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4537 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5821
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.951394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.056006 |
|
|||
|
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.089030 |
|
|||
|
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | -0.048004 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.049741 |
|
|||
|
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.048124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195401
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042644
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 91
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4165375578 11.3345635225
|
|||
|
2 0.6319982072 17.1975460361
|
|||
|
3 0.8265215626 22.4907957976
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.918453879517159
|
|||
|
@@ 7 2 -198.702993230093256
|
|||
|
@@ 7 3 -198.508469874697539
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7272 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2955 % / 0.9773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8072
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.953824 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.264588 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.050843 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.031343 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.025212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198723
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3099 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6113 % / 1.0788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6269
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.978178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.028563 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.047172 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198303
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5631 % / 1.0767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7448
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.958018 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.217470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.027543 |
|
|||
|
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.043839 |
|
|||
|
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.044224 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198353
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025611
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7510186645 20.4362574277
|
|||
|
2 0.7530864527 20.4925248088
|
|||
|
3 1.0733416915 29.2071131573
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.583972772821340
|
|||
|
@@ 8 2 -198.581904984551215
|
|||
|
@@ 8 3 -198.261649745744307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4582 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.688555 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.688484 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.069019 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.069027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195405
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.688833 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.688847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.069062 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.069060 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195559
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.2071 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7112 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2888 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8602
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 32 | | 0.682913 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.682934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.053561 |
|
|||
|
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.053561 |
|
|||
|
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.094623 |
|
|||
|
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.094619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193609
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050155
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7383432846 20.0913427948
|
|||
|
2 0.7534125616 20.5013986831
|
|||
|
3 1.0660393122 29.0084053069
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.596648152738680
|
|||
|
@@ 8 2 -198.581578875661819
|
|||
|
@@ 8 3 -198.268952125102771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3839 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5729 % / 1.0432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.696725 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.696678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.034191 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.034193 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032264 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198377
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025425
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2567 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6116 % / 1.1316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.698321 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.698339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.035016 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.035015 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.033045 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.033044 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4831 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9332 % / 1.5837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2235
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 32 | | 0.695177 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.695195 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.044217 |
|
|||
|
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.048235 |
|
|||
|
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.044215 |
|
|||
|
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.048233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031729
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.3349914372911655
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -199.3208527331226207
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -199.3284963500866809
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -199.3299403626638195
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -199.3300013327722695
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -199.3300261554234964
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -199.3300154294766457
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -199.3300126680836399
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -199.3300124086591438
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -199.3300120595802412
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -199.3300120326321405
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -199.3300119952481566
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -199.3300119916758888
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -199.330011991676
|
|||
|
Final 2-norm of the CC vector function: 1.13718701D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7711611627
|
|||
|
|
|||
|
Total RSTAR energy: -199.3349914373
|
|||
|
|
|||
|
Total CCSD energy: -199.3300119917
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54875
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7175611834 19.5258330562
|
|||
|
2 0.7267469955 19.7757917179
|
|||
|
3 0.8911299397 24.2488791694
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.612450808254465
|
|||
|
@@ 1 2 -198.603264996180201
|
|||
|
@@ 1 3 -198.438882052004658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1432 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 113 | | -0.070784 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.070784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.568192 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.294170 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.568192 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.294170 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.243230 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.243230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021384
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7758 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5446 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.4554 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 85 | | -0.114970 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.067456 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.067456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.558788 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.287234 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.558788 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.287234 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.251960 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.251960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9689
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031903
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1729 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0130
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | 0.253038 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.253038 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.643945 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.643945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.046087 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.046087 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.055037 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.055037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196136
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039126
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8326157522 22.6566271337
|
|||
|
2 0.8703951787 23.6846576229
|
|||
|
3 0.8991488099 24.4670837268
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.497396239427076
|
|||
|
@@ 1 2 -198.459616812947615
|
|||
|
@@ 1 3 -198.430863181824350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3870 % / 0.6066 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.266168 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.354523 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.354523 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.559122 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.559122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.019978 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.023144 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199004
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8555 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2856 % / 0.8589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2937
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | -0.320325 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.320325 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.622661 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.622661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.026578 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.025460 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.025460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8098 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2807 % / 0.9095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.917317 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.258732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.025409 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.029372 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9542
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198806
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021820
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2636242929 7.1735819222
|
|||
|
2 0.7400470768 20.1377053415
|
|||
|
3 0.8566759383 23.3113380997
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.066387698737685
|
|||
|
@@ 2 2 -198.589964914831427
|
|||
|
@@ 2 3 -198.473336053403955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5312 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6236
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.940112 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.256592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.122126 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.061068 |
|
|||
|
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.044989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195480
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1377 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2544 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7456 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4802
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | -0.243071 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.925502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.049907 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.076717 |
|
|||
|
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.060758 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1446 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8554 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | 0.944301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.152671 |
|
|||
|
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.080321 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193023
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052366
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2101916779 5.7196065040
|
|||
|
2 0.7229195526 19.6716416998
|
|||
|
3 0.8375752044 22.7915806927
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.119820313813875
|
|||
|
@@ 2 2 -198.607092439033835
|
|||
|
@@ 2 3 -198.492436787236159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8129 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2149 % / 0.9722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1235
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.949812 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.280892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.048695 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.028124 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.026753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5058 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3945 % / 1.0997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | -0.267912 |
|
|||
|
| 5 6 | 1 1 | 81 | | -0.261481 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.910083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036961 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.040274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198500
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6028 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6818 % / 1.7153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3809
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | 0.929382 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.235879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.052321 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.078780 |
|
|||
|
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.041541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197588
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030966
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2636242929 7.1735819222
|
|||
|
2 0.7400470768 20.1377053415
|
|||
|
3 0.8566759383 23.3113380997
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.066387698737685
|
|||
|
@@ 3 2 -198.589964914831398
|
|||
|
@@ 3 3 -198.473336053403926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5312 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6236
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.940112 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.256592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.122126 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.061068 |
|
|||
|
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.044989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195480
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1377 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2544 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7456 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4802
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | -0.243071 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.925502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.049907 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.076717 |
|
|||
|
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.060758 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1446 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8554 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | 0.944301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.152671 |
|
|||
|
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.080321 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193023
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052366
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2101916779 5.7196065040
|
|||
|
2 0.7229195526 19.6716416998
|
|||
|
3 0.8375752044 22.7915806927
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.119820313813875
|
|||
|
@@ 3 2 -198.607092439033835
|
|||
|
@@ 3 3 -198.492436787236159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8129 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2149 % / 0.9722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1235
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.949812 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.280892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.048695 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.028124 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.026753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5058 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3945 % / 1.0997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | -0.267912 |
|
|||
|
| 5 7 | 1 1 | 89 | | -0.261481 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.910083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036961 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.040274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198500
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6028 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6818 % / 1.7153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3809
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | 0.929382 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.235879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.052321 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.078780 |
|
|||
|
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.041541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197588
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030966
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7175612231 19.5258341365
|
|||
|
2 0.8909316691 24.2434839517
|
|||
|
3 0.8911299655 24.2488798715
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.612450768555874
|
|||
|
@@ 4 2 -198.439080322611488
|
|||
|
@@ 4 3 -198.438882026202492
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6475 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3525 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0807
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.053273 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.053273 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855269 |
|
|||
|
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.221397 |
|
|||
|
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.221397 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.366123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016094
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2851 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0910
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.252641 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.252641 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.644207 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.644207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.055050 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.055050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196250
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6251 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6752
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.252300 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.252299 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.642115 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.642115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.049329 |
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.054881 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.054881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195576
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041832
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6983072068 19.0019057020
|
|||
|
2 0.8703974397 23.6847191462
|
|||
|
3 0.8912789904 24.2529350465
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.631704784831555
|
|||
|
@@ 4 2 -198.459614552007196
|
|||
|
@@ 4 3 -198.438733001259749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2008 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2176 % / 97.5816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1500
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.099091 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.099091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.865713 |
|
|||
|
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.223630 |
|
|||
|
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.223630 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.316624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029670
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197787
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2857 % / 0.8587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2942
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.320316 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.320316 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.622665 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.622665 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.025452 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.025452 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021395
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6334 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3091 % / 1.0575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4956
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.265692 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.265692 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.648042 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.648042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.027532 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.027532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198629
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023380
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6346384938 17.2693918889
|
|||
|
2 0.7611936884 20.7131339131
|
|||
|
3 0.8396223482 22.8472863070
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.695373497888113
|
|||
|
@@ 5 2 -198.568818303280665
|
|||
|
@@ 5 3 -198.490389643517858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7925
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.324806 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.324806 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.836467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.051183 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.089205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195783
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7352
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.687890 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.687890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.066023 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.066023 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060079 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.060079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0763 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9237 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3943
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.586215 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.586215 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.425362 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.222122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.069972 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.069972 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.055789 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.051557 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.051557 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195014
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044379
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4124758785 11.2240396062
|
|||
|
2 0.7219852009 19.6462166952
|
|||
|
3 0.7451150726 20.2756125213
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.917536113213629
|
|||
|
@@ 5 2 -198.608026790789268
|
|||
|
@@ 5 3 -198.584896919071554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3773 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1317 % / 0.4911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6328
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.942263 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.309821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003276 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007144 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009328 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009145 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006038 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005045 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007038 |
|
|||
|
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.003757 |
|
|||
|
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004109 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.003186 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004351 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.011964 |
|
|||
|
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005294 |
|
|||
|
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004512 |
|
|||
|
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004512 |
|
|||
|
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.003906 |
|
|||
|
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005788 |
|
|||
|
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003853 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006193 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003755 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006193 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003755 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.011612 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008514 |
|
|||
|
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003572 |
|
|||
|
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003501 |
|
|||
|
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003501 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009543 |
|
|||
|
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004178 |
|
|||
|
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004655 |
|
|||
|
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004141 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003363 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007038 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012461 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007067 |
|
|||
|
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003845 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005982 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008371 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.005979 |
|
|||
|
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003853 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005204 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.006733 |
|
|||
|
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004323 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003249 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003766 |
|
|||
|
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003374 |
|
|||
|
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003853 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005204 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.006733 |
|
|||
|
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004323 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003249 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003766 |
|
|||
|
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003374 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003940 |
|
|||
|
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003198 |
|
|||
|
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003947 |
|
|||
|
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004014 |
|
|||
|
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004999 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003204 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003940 |
|
|||
|
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003198 |
|
|||
|
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003947 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006930 |
|
|||
|
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003644 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004056 |
|
|||
|
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003450 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003317 |
|
|||
|
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003644 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004056 |
|
|||
|
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003450 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003317 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003543 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006637 |
|
|||
|
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003166 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003591 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003183 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004641 |
|
|||
|
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | 0.003296 |
|
|||
|
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003587 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003687 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003658 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007298 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011016 |
|
|||
|
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003634 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003591 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003183 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004641 |
|
|||
|
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | 0.003296 |
|
|||
|
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003587 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003687 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007298 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011016 |
|
|||
|
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003634 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003658 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007014 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.003959 |
|
|||
|
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.003642 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003726 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003208 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008249 |
|
|||
|
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003503 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004448 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003690 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004891 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004478 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004862 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.006911 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003903 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007014 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.003959 |
|
|||
|
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.003642 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003726 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003208 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008249 |
|
|||
|
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003503 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004448 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003690 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004891 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004478 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004862 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.006911 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199376
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003156
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3757 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4441 % / 1.1801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.684788 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.684788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.033379 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.033379 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.026339 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.040209 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.026339 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.040209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198369
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7631 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3950 % / 1.8419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6110
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.692689 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.692689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.033442 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.033442 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.060772 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.060772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197750
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029912
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4459572020 12.1351127653
|
|||
|
2 0.6561974891 17.8560419941
|
|||
|
3 0.8399955798 22.8574424570
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.884054789656915
|
|||
|
@@ 6 2 -198.673814502554478
|
|||
|
@@ 6 3 -198.490016411863195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4627 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.919791 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.252250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.201421 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.066613 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.087707 |
|
|||
|
| 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.063096 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.063688 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191272
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6108
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.962677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054646 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.090327 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.045600 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.052853 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.046681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195456
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4016 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.943546 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.210939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.047523 |
|
|||
|
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.050962 |
|
|||
|
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.079532 |
|
|||
|
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.050403 |
|
|||
|
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.045407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195347
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042888
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4107271996 11.1764556342
|
|||
|
2 0.6416743384 17.4608469596
|
|||
|
3 0.8330609570 22.6687417709
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.919284792062655
|
|||
|
@@ 6 2 -198.688337653287277
|
|||
|
@@ 6 3 -198.496951034688323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2939 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2019 % / 1.5042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.948686 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.274201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.075905 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.039512 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198287
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4196 % / 1.0297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2462
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.975165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027093 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.045742 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.037525 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024077
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6687 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2928 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3907 % / 1.3166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.948857 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.251559 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.037623 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.026261 |
|
|||
|
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.039329 |
|
|||
|
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.035996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198285
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026132
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4459572020 12.1351127653
|
|||
|
2 0.6561974891 17.8560419941
|
|||
|
3 0.8399955798 22.8574424570
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.884054789656915
|
|||
|
@@ 7 2 -198.673814502554478
|
|||
|
@@ 7 3 -198.490016411863166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4627 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.919791 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.252250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.201421 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.066613 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.087707 |
|
|||
|
| 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.063096 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.063688 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191272
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6108
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.962677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054646 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.090327 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.045600 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.052853 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.046681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195456
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4016 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.943546 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.210939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.047523 |
|
|||
|
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.050962 |
|
|||
|
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.079532 |
|
|||
|
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.050403 |
|
|||
|
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.045407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195347
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042888
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4107271996 11.1764556342
|
|||
|
2 0.6416743384 17.4608469596
|
|||
|
3 0.8330609570 22.6687417709
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.919284792062655
|
|||
|
@@ 7 2 -198.688337653287277
|
|||
|
@@ 7 3 -198.496951034688323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2939 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2019 % / 1.5042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.948686 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.274201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.075905 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.039512 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198287
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4196 % / 1.0297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2462
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.975165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027093 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.045742 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.037525 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024077
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6687 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2928 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3907 % / 1.3166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5877
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.948857 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.251559 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.037623 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.026261 |
|
|||
|
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.039329 |
|
|||
|
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.035996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198285
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026132
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7602192158 20.6866171645
|
|||
|
2 0.7611938105 20.7131372359
|
|||
|
3 0.7982874402 21.7225062451
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.569792775891585
|
|||
|
@@ 8 2 -198.568818181171252
|
|||
|
@@ 8 3 -198.531724551480949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6813 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7991
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.662323 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.662323 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.179841 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.179841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188341
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7305 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7352
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.687890 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.687890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.066023 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.066023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.3037 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.6963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3389
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.221704 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.221704 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.627571 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.627571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9413
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064199
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189416
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7451156214 20.2756274558
|
|||
|
2 0.7633481617 20.7717601133
|
|||
|
3 0.8004493557 21.7813349581
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.584896370236009
|
|||
|
@@ 8 2 -198.566663830000294
|
|||
|
@@ 8 3 -198.529562635991937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7631 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3950 % / 1.8419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6109
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.692688 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.692688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.033444 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.033444 |
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.060776 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.060776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197750
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5262 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4142 % / 1.0597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.697490 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.697490 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.033587 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.033587 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.027080 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.027080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198521
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.9686 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1989 % / 83.8324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.267680 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.267680 |
|
|||
|
| 6 3 | 1 1 | 32 | | 0.085975 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.085975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.607561 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.607561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9468
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079922
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183337
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.3300119916758888
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -199.3486168867986805
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -199.3477032766792831
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -199.3483479236550693
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -199.3484036156151831
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -199.3483881254845187
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -199.3483861791808920
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -199.3483878960570621
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -199.3483867812351207
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -199.3483869542999685
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -199.3483868881889123
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -199.3483869180022907
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -199.3483869194423050
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -199.348386919442
|
|||
|
Final 2-norm of the CC vector function: 1.10765710D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7711611627
|
|||
|
|
|||
|
Total RSTAR energy: -199.3300119917
|
|||
|
|
|||
|
Total CC3 energy: -199.3483869194
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54875
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.891130
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5422890892 14.7564367594
|
|||
|
2 0.5604731388 15.2512499186
|
|||
|
3 0.8913668367 24.2553254666
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.806097830231067
|
|||
|
@@ 1 2 -198.787913780666400
|
|||
|
@@ 1 3 -198.457020082701774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0543
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | 0.011221 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.011221 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.033733 |
|
|||
|
| 6 6 | 2 1 | 114 | | -0.011249 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.033733 |
|
|||
|
| 7 7 | 2 1 | 129 | | 0.011249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.587996 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.301765 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.587996 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.301765 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2512 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 85 | | -0.078096 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.033800 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.033800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.574218 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.295182 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.574218 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.295182 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.225201 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.225201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019705
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0786 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | 0.249423 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.249423 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.641045 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.641045 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.053924 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.053924 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.065357 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.065357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195017
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044368
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.891367
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542282 14.756234
|
|||
|
2 0.560466 15.251066
|
|||
|
3 0.891367 24.255338
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.457019635504196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0543
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | 0.011222 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.011222 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.033732 |
|
|||
|
| 6 6 | 2 1 | 114 | | -0.011249 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.033732 |
|
|||
|
| 7 7 | 2 1 | 129 | | 0.011249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.587996 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.301765 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.587996 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.301765 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 85 | | -0.078096 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.033800 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.033800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.574218 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.295182 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.574218 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.295182 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.225201 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.225201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019705
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0786 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | 0.249423 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.249423 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.641045 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.641045 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.053924 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.053924 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.065357 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.065357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195017
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044368
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.560466
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.552515 15.034695
|
|||
|
2 0.569810 15.505329
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.569810
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.552248 15.027430
|
|||
|
2 0.569565 15.498644
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.569565
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.552255 15.027611
|
|||
|
2 0.569571 15.498810
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.778816125188285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3160 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | 0.011685 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.011685 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.035140 |
|
|||
|
| 6 6 | 2 1 | 114 | | -0.011355 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.035140 |
|
|||
|
| 7 7 | 2 1 | 129 | | 0.011355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.584951 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.303272 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.584951 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.303272 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.204189 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.204189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011242
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4988 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.9965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 85 | | -0.078763 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.035091 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.035091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.571716 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.296494 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.571716 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.296494 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.228629 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.228629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020035
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198994
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.552255
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.552751 15.041109
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.552751
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.552737 15.040745
|
|||
|
|
|||
|
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.795649679220617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3170 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6830 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0564
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | 0.011701 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.011701 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.035206 |
|
|||
|
| 6 6 | 2 1 | 114 | | -0.011360 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.035206 |
|
|||
|
| 7 7 | 2 1 | 129 | | 0.011360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.584810 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.303343 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.584810 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.303343 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.204420 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.204420 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011261
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199683
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.899149
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8345693903 22.7097883282
|
|||
|
2 0.8716817417 23.7196667815
|
|||
|
3 0.8966873365 24.4001036292
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.513817529182262
|
|||
|
@@ 1 2 -198.476705177769531
|
|||
|
@@ 1 3 -198.451699582959378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7038 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5084 % / 0.7878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7263
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.276187 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.356082 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.356082 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.553938 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.553938 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024436 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026735 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198700
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022770
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5089 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3657 % / 1.1253 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1281
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | -0.322787 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.322787 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.619912 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.619912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.032464 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.029849 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.029849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024422
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3595 % / 1.2099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.911376 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.269093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025485 |
|
|||
|
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025485 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.028994 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.035118 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.027252 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9524
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025055
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.896687
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.834563 22.709611
|
|||
|
2 0.871674 23.719459
|
|||
|
3 0.896684 24.400019
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.451702709880379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7038 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5084 % / 0.7878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7263
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.276176 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.356083 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.356083 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.553940 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.553940 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024436 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026735 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198700
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022770
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5089 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3657 % / 1.1253 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1281
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | -0.322787 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.322787 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.619912 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.619912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.032464 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.029849 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.029849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024422
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3595 % / 1.2099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.911379 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.269092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.025485 |
|
|||
|
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.025485 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.028994 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.035118 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.027252 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9524
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025055
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.871674
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.834539 22.708967
|
|||
|
2 0.871653 23.718898
|
|||
|
|
|||
|
Converged root to diff. 0.000021 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.476733430191160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7058 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5074 % / 0.7868 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7330
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.276167 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.356072 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.356072 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.553961 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.553961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024400 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026713 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022753
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3650 % / 1.1235 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 55 | | -0.322764 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.322764 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.619935 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.619935 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.032420 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.029823 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.029823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198506
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024402
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.834539
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.834497 22.707807
|
|||
|
|
|||
|
Converged root to diff. 0.000043 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.513890329956098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7095 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5056 % / 0.7849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7457
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.276092 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.356081 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.356081 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.553992 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.553992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024330 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026669 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198705
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022720
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.856676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2611275535 7.1056421860
|
|||
|
2 0.7382785578 20.0895814901
|
|||
|
3 0.8511519416 23.1610225044
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.087259365944476
|
|||
|
@@ 2 2 -198.610108361650219
|
|||
|
@@ 2 3 -198.497234977826764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.933391 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.257361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.147177 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071031 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3364 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7426
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | -0.245873 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.915915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.053845 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.067823 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091996 |
|
|||
|
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.069547 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.052935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3379 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | 0.929623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.069537 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.207650 |
|
|||
|
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.099787 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065306
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.851152
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261135 7.105839
|
|||
|
2 0.738278 20.089566
|
|||
|
3 0.851153 23.161055
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.497233787913274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3010 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.933394 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.257352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.147175 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071030 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | -0.245858 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.915936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.053824 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.067799 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091974 |
|
|||
|
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.069537 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.052912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193225
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3438 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8955
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | 0.929651 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.069523 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.207590 |
|
|||
|
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.099768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065288
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.738278
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261313 7.110697
|
|||
|
2 0.738240 20.088541
|
|||
|
|
|||
|
Converged root to diff. 0.000038 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.610146602215622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.933601 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.257191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.146605 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.070834 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4157 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7667
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | -0.245551 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.916449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.053131 |
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.067052 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091559 |
|
|||
|
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.069336 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.052369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9610
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193304
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051320
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.261313
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262008 7.129603
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.262008
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262007 7.129582
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -199.086379592310209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1296 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4384 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.934331 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.256626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.144570 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.070115 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048143 |
|
|||
|
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.047366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047166
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.837575
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2089384781 5.6855052026
|
|||
|
2 0.7217334549 19.6393663378
|
|||
|
3 0.8327139996 22.6593005812
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.139448441387032
|
|||
|
@@ 2 2 -198.626653464565010
|
|||
|
@@ 2 3 -198.515672919803393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2502 % / 1.2312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.947582 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.283243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058803 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032487 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.031078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198513
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8703 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5639 % / 1.5658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7791
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | -0.262209 |
|
|||
|
| 5 6 | 1 1 | 81 | | -0.267280 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.906471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.044115 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197859
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1974 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0470 % / 2.7556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | 0.930157 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.213657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.068953 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.108498 |
|
|||
|
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.052127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196161
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039001
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.832714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208938 5.685493
|
|||
|
2 0.721716 19.638891
|
|||
|
3 0.832712 22.659258
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.515674489309959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2502 % / 1.2312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.947585 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.283232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058803 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032488 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.031078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198513
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8705 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5638 % / 1.5657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | -0.262207 |
|
|||
|
| 5 6 | 1 1 | 81 | | -0.267257 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.906479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.044110 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197859
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1993 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0465 % / 2.7542 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0310
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | 0.930162 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.213687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.068936 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.108470 |
|
|||
|
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.052119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196162
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038991
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.721716
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209098 5.689839
|
|||
|
2 0.721683 19.638006
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.626703439916639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6898 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5262 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2492 % / 1.2246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.947683 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.283040 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058581 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032407 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.030937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198521
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8956 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5569 % / 1.5475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 31 | | -0.262040 |
|
|||
|
| 5 6 | 1 1 | 81 | | -0.266878 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.906786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.043867 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197884
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029013
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209098
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209765 5.707991
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209765
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209765 5.707990
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -199.138622132309081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2459 % / 1.1984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2608
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.948059 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.282314 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.057636 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.032065 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.030416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198551
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024035
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.856676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2611275535 7.1056421860
|
|||
|
2 0.7382785578 20.0895814901
|
|||
|
3 0.8511519416 23.1610225044
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.087259365944448
|
|||
|
@@ 3 2 -198.610108361650219
|
|||
|
@@ 3 3 -198.497234977826707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.933391 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.257361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.147177 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071031 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3364 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7426
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | -0.245873 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.915915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.053845 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.067823 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091996 |
|
|||
|
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.069547 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.052935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3379 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | 0.929623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.069537 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.207650 |
|
|||
|
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.099787 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065306
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.851152
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261135 7.105839
|
|||
|
2 0.738278 20.089566
|
|||
|
3 0.851153 23.161055
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.497233787913217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3010 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.933394 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.257352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.147175 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071030 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | -0.245858 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.915936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.053824 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.067799 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091974 |
|
|||
|
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.069537 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.052912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193225
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3438 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8955
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | 0.929651 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.069523 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.207590 |
|
|||
|
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.099768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065288
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.738278
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.261313 7.110697
|
|||
|
2 0.738240 20.088541
|
|||
|
|
|||
|
Converged root to diff. 0.000038 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.610146602215593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.933601 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.257191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.146605 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.070834 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4157 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7667
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | -0.245551 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.916449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.053131 |
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.067052 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091559 |
|
|||
|
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.069336 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.052369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9610
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193304
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051320
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.261313
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262008 7.129603
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.262008
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262007 7.129582
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -199.086379592310209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1296 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4384 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.934331 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.256626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.144570 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.070115 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048143 |
|
|||
|
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.047366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047166
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.837575
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2089384781 5.6855052026
|
|||
|
2 0.7217334549 19.6393663378
|
|||
|
3 0.8327139996 22.6593005812
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.139448441387032
|
|||
|
@@ 3 2 -198.626653464565010
|
|||
|
@@ 3 3 -198.515672919803364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2502 % / 1.2312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.947582 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.283243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058803 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032487 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.031078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198513
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8703 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5639 % / 1.5658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7791
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | -0.262209 |
|
|||
|
| 5 7 | 1 1 | 89 | | -0.267280 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.906471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.044115 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197859
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1974 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0470 % / 2.7556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | 0.930157 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.213657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.068953 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.108498 |
|
|||
|
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.052127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196161
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039001
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.832714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208938 5.685493
|
|||
|
2 0.721716 19.638891
|
|||
|
3 0.832712 22.659258
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.515674489309902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2502 % / 1.2312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.947585 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.283232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058803 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032488 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.031078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198513
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8705 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5638 % / 1.5657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | -0.262207 |
|
|||
|
| 5 7 | 1 1 | 89 | | -0.267257 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.906479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.044110 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197859
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1993 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0465 % / 2.7542 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0310
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | 0.930162 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.213687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.068936 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.108470 |
|
|||
|
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.052119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196162
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038991
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.721716
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209098 5.689839
|
|||
|
2 0.721683 19.638006
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.626703439916611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6898 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5262 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2492 % / 1.2246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.947683 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.283040 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058581 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032407 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.030937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198521
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8956 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5569 % / 1.5475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 39 | | -0.262040 |
|
|||
|
| 5 7 | 1 1 | 89 | | -0.266878 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.906786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.043867 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197884
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029013
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209098
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209765 5.707991
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209765
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209765 5.707990
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -199.138622132309081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5558 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2459 % / 1.1984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2608
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.948059 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.282314 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.057636 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.032065 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.030416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198551
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024035
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.891130
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5422888434 14.7564300704
|
|||
|
2 0.8913673580 24.2553396509
|
|||
|
3 0.8919730304 24.2718208362
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.806098076047022
|
|||
|
@@ 4 2 -198.457019561437249
|
|||
|
@@ 4 3 -198.456413889001851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1658 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0408
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.008429 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.008429 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.025337 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.008450 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.025337 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.008450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883296 |
|
|||
|
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.226659 |
|
|||
|
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.226659 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.299274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008143
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1269
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.248627 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.248627 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.638927 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.638927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065141 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.065141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194375
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047100
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1894 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.250038 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.250038 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.640920 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.640920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065273 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.065273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195130
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043866
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.891973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542261 14.755660
|
|||
|
2 0.891369 24.255374
|
|||
|
3 0.891975 24.271862
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.456412367904363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1658 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0407
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.008430 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.008430 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.025335 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.008450 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.025335 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.008450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883296 |
|
|||
|
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.226659 |
|
|||
|
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.226659 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.299274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008143
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1269
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.248627 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.248627 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.638927 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.638927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065141 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.065141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194375
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047100
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1894 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.250038 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.250038 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.640920 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.640920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065273 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.065273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195130
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043866
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.891369
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542281 14.756212
|
|||
|
2 0.891368 24.255349
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.457019201677412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1658 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0407
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.008429 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.008429 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.025336 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.008450 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.025336 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.008450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883296 |
|
|||
|
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.226659 |
|
|||
|
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.226659 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.299274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008143
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1269
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.248627 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.248627 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.638927 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.638927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.065141 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.065141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194375
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047100
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.542281
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.553034 15.048817
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.553034
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.552728 15.040505
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.552728
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.552737 15.040742
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.795649803223597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1792 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0424
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.008802 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.008802 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.026470 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.008541 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.026470 |
|
|||
|
| 7 6 | 2 1 | 56 | | -0.008541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.879319 |
|
|||
|
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.228046 |
|
|||
|
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.228046 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.307357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199821
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.891279
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5147701175 14.0076074458
|
|||
|
2 0.8716731803 23.7194338134
|
|||
|
3 0.8915789399 24.2610970880
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.833616801991411
|
|||
|
@@ 4 2 -198.476713739189933
|
|||
|
@@ 4 3 -198.456807979511211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5700 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1929 % / 99.2371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0757
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.047128 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.016890 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.047128 |
|
|||
|
| 7 6 | 2 1 | 56 | | 0.016890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.901803 |
|
|||
|
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.228435 |
|
|||
|
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.228435 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.231006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015100
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199429
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7194 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5098 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3655 % / 1.1247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.322774 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.322774 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.619922 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.619922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029840 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198504
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4267 % / 1.4654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2008
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.264601 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.264601 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.646366 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.646366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.029220 |
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.032597 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.032597 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198099
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027511
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.891579
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.514759 14.007302
|
|||
|
2 0.871674 23.719459
|
|||
|
3 0.891580 24.261124
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.456806980477722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5700 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1929 % / 99.2371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0757
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.047126 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.016890 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.047126 |
|
|||
|
| 7 6 | 2 1 | 56 | | 0.016890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.901803 |
|
|||
|
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.228435 |
|
|||
|
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.228435 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.231006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015099
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199429
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5098 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3655 % / 1.1247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.322774 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.322774 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.619922 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.619922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029840 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029840 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198504
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4267 % / 1.4654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2008
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.264601 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.264601 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.646366 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.646366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.029220 |
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.032597 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.032597 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198099
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027511
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.871674
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.515503 14.027537
|
|||
|
2 0.871654 23.718900
|
|||
|
|
|||
|
Converged root to diff. 0.000021 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.476733354331628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1929 % / 99.2339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0759
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.047287 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.016905 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.047287 |
|
|||
|
| 7 6 | 2 1 | 56 | | 0.016905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.901515 |
|
|||
|
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.228567 |
|
|||
|
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.228567 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.231706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015143
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199426
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5116 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3650 % / 1.1234 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 32 | | 0.322759 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.322759 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.619938 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.619938 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029821 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029821 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198506
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024400
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.515503
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.527554 14.355486
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.527554
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.527180 14.345306
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.527180
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.527192 14.345620
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.821195055586031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6241 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1911 % / 99.1849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | -0.049648 |
|
|||
|
| 6 7 | 2 1 | 71 | | -0.017125 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.049648 |
|
|||
|
| 7 6 | 2 1 | 56 | | 0.017125 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.897088 |
|
|||
|
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.230384 |
|
|||
|
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.230384 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.242436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015800
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.839622
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6296326312 17.1331754392
|
|||
|
2 0.7617075825 20.7271176826
|
|||
|
3 0.8355444564 22.7363212269
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.718754288222840
|
|||
|
@@ 5 2 -198.586679336958355
|
|||
|
@@ 5 3 -198.512842463068523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2980
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.292226 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.292226 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.855665 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.058256 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.101414 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9574
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0225
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.682203 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.682203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.078962 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.078962 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.072208 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.072208 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194092
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7047 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.583361 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.583361 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.412636 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.210084 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.083505 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.083505 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.066469 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.064223 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192567
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054020
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.835544
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629644 17.133483
|
|||
|
2 0.761703 20.726985
|
|||
|
3 0.835537 22.736114
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.512850069274293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8645 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2979
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.292274 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.292274 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.855631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.058253 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.101409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9574
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1814 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8186 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0232
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.682211 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.682211 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.078951 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.078951 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.072188 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.072188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194094
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7361 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7047 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5648
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.583357 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.583357 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.412648 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.210083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.083504 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.083504 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.066471 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.064222 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192567
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054020
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.761703
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.629878 17.139841
|
|||
|
2 0.761633 20.725087
|
|||
|
|
|||
|
Converged root to diff. 0.000070 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.586753949029401
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8838 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3065
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.293241 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.293241 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.855080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.058148 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.101251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194817
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2263 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0398
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.682377 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.682377 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.078667 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.078667 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.071855 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.071855 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194140
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048057
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.629878
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.630270 17.150520
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.630270
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.630269 17.150493
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.718117866287912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9141 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0859 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3200
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.294856 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.294856 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.854142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.057973 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.100984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194848
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045104
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.745115
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4140539011 11.2669797878
|
|||
|
2 0.6464288689 17.5902243147
|
|||
|
3 0.6496154791 17.6769363917
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.934333018294438
|
|||
|
@@ 5 2 -198.701958050590434
|
|||
|
@@ 5 3 -198.698771440299680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1456 % / 0.5677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7978
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.942341 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.308827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007812 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010233 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009619 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006391 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005206 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007554 |
|
|||
|
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004072 |
|
|||
|
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004291 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004482 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012700 |
|
|||
|
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005639 |
|
|||
|
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004587 |
|
|||
|
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004587 |
|
|||
|
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004066 |
|
|||
|
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006022 |
|
|||
|
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003984 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007146 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003898 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007146 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003898 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012695 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009125 |
|
|||
|
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003760 |
|
|||
|
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003690 |
|
|||
|
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003690 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009927 |
|
|||
|
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004326 |
|
|||
|
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004712 |
|
|||
|
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004255 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003452 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007554 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014374 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007746 |
|
|||
|
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003973 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006554 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008964 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006372 |
|
|||
|
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003986 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006037 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007752 |
|
|||
|
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004547 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003466 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003990 |
|
|||
|
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003495 |
|
|||
|
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003986 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006037 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007752 |
|
|||
|
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004547 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003466 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003990 |
|
|||
|
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003495 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004173 |
|
|||
|
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 |
|
|||
|
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004002 |
|
|||
|
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005043 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003454 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004173 |
|
|||
|
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007516 |
|
|||
|
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003798 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004089 |
|
|||
|
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003452 |
|
|||
|
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003798 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004089 |
|
|||
|
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003452 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003549 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006872 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003906 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004653 |
|
|||
|
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003720 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003737 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008019 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011924 |
|
|||
|
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003910 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003906 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004653 |
|
|||
|
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003720 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008019 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011924 |
|
|||
|
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003910 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003737 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008238 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004125 |
|
|||
|
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004179 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004096 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003392 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009611 |
|
|||
|
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003742 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005209 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004196 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008367 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006064 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005376 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007471 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004150 |
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003777 |
|
|||
|
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003401 |
|
|||
|
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003401 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008238 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004125 |
|
|||
|
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004179 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004096 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003392 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009611 |
|
|||
|
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003742 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005209 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004196 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008367 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006064 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005376 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007471 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004150 |
|
|||
|
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003401 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003777 |
|
|||
|
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199285
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.2706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2026 % / 95.5267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.142775 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.142775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.645117 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.645117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9344
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041331
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.2018 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2074 % / 92.5908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2786
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.181422 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.181422 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.057334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.634859 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.634859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9355
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.053672
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192664
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.649615
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414200 11.270966
|
|||
|
2 0.648579 17.648739
|
|||
|
3 0.651734 17.734585
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.651734
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414198 11.270905
|
|||
|
2 0.648535 17.647530
|
|||
|
3 0.651692 17.733430
|
|||
|
|
|||
|
Converged root to diff. 0.000042 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.696695350586424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2883 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1454 % / 0.5663 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.942357 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.308789 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007802 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010216 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009613 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006386 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005204 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007546 |
|
|||
|
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004067 |
|
|||
|
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004289 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004480 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012692 |
|
|||
|
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005635 |
|
|||
|
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004583 |
|
|||
|
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004583 |
|
|||
|
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004065 |
|
|||
|
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006021 |
|
|||
|
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003983 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007126 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003897 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007126 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003897 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012681 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009116 |
|
|||
|
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003758 |
|
|||
|
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003687 |
|
|||
|
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003687 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009923 |
|
|||
|
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004325 |
|
|||
|
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004711 |
|
|||
|
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004254 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003451 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007546 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014341 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007735 |
|
|||
|
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003970 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006544 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008956 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006366 |
|
|||
|
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003982 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006018 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007727 |
|
|||
|
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004544 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003462 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003986 |
|
|||
|
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003493 |
|
|||
|
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003982 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006018 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007727 |
|
|||
|
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004544 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003462 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003986 |
|
|||
|
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003493 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004170 |
|
|||
|
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 |
|
|||
|
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004004 |
|
|||
|
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005044 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003451 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004170 |
|
|||
|
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007504 |
|
|||
|
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003796 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004090 |
|
|||
|
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003452 |
|
|||
|
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003796 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004090 |
|
|||
|
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003452 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003550 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006867 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003897 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004655 |
|
|||
|
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003719 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003736 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008006 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011908 |
|
|||
|
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003906 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003897 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004655 |
|
|||
|
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003719 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008006 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011908 |
|
|||
|
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003906 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003736 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008217 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004124 |
|
|||
|
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004171 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004089 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003389 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009587 |
|
|||
|
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003740 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005191 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004189 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008287 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006031 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005363 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007462 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004146 |
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003766 |
|
|||
|
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003390 |
|
|||
|
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003390 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008217 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004124 |
|
|||
|
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004171 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004089 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003389 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009587 |
|
|||
|
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003740 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005191 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004189 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008287 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006031 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005363 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007462 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004146 |
|
|||
|
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003390 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003766 |
|
|||
|
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199287
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.4790 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2029 % / 95.3181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2165
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.146370 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.146370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.644301 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.644301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9344
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042327
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.6274 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2089 % / 92.1636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2874
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.187121 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.187121 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.057350 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.633275 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.633275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9356
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.055236
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192221
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.648535
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414201 11.270996
|
|||
|
2 0.648602 17.649356
|
|||
|
|
|||
|
Converged root to diff. -0.000067 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.699785015739934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2883 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1454 % / 0.5663 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.942357 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.308789 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007802 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010216 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009613 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006386 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005204 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007546 |
|
|||
|
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004067 |
|
|||
|
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004289 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004480 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012692 |
|
|||
|
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005635 |
|
|||
|
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004583 |
|
|||
|
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004583 |
|
|||
|
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004065 |
|
|||
|
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006021 |
|
|||
|
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003983 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007126 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003897 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007126 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003897 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012681 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009116 |
|
|||
|
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003758 |
|
|||
|
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003687 |
|
|||
|
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003687 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009923 |
|
|||
|
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004325 |
|
|||
|
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004711 |
|
|||
|
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004254 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003451 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007546 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014341 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007735 |
|
|||
|
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003970 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006544 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008956 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006366 |
|
|||
|
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003982 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006018 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007727 |
|
|||
|
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004544 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003462 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003986 |
|
|||
|
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003493 |
|
|||
|
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003982 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006018 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007727 |
|
|||
|
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004544 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003462 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003986 |
|
|||
|
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003493 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004170 |
|
|||
|
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 |
|
|||
|
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004004 |
|
|||
|
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005044 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003451 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004170 |
|
|||
|
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007504 |
|
|||
|
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003796 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004090 |
|
|||
|
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003452 |
|
|||
|
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003796 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004090 |
|
|||
|
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003452 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003550 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006867 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003897 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004655 |
|
|||
|
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003719 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003736 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.008006 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011908 |
|
|||
|
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003906 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003897 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004655 |
|
|||
|
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003719 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.008006 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011908 |
|
|||
|
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003906 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003736 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008217 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004124 |
|
|||
|
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004171 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004089 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003389 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009587 |
|
|||
|
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003740 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005191 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004189 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008287 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.006031 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005363 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007462 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004146 |
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003766 |
|
|||
|
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | -0.003390 |
|
|||
|
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003390 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008217 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004124 |
|
|||
|
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004171 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004089 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003389 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009587 |
|
|||
|
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003740 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005191 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004189 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008287 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.006031 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005363 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007462 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004146 |
|
|||
|
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003390 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003766 |
|
|||
|
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | 0.003390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199287
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.4790 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2029 % / 95.3181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2165
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.146370 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.146370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.644301 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.644301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9344
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042327
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195470
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.414201
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414543 11.280295
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.414543
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414543 11.280286
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.933844016054309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2803 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1448 % / 0.5630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8447
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.942389 |
|
|||
|
| 5 1 | 2 2 | 30 | | 0.308715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007773 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010179 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.009599 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006376 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005200 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007528 |
|
|||
|
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004055 |
|
|||
|
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004284 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.004476 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.012669 |
|
|||
|
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005624 |
|
|||
|
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004575 |
|
|||
|
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004575 |
|
|||
|
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004061 |
|
|||
|
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.006014 |
|
|||
|
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | -0.003980 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.007079 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003893 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.007079 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003893 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012643 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009091 |
|
|||
|
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003752 |
|
|||
|
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003680 |
|
|||
|
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003680 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.009912 |
|
|||
|
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004321 |
|
|||
|
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004710 |
|
|||
|
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004252 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003450 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007528 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014255 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.007707 |
|
|||
|
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003967 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006522 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008933 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006356 |
|
|||
|
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003976 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.005972 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007675 |
|
|||
|
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.004537 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003452 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003977 |
|
|||
|
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003490 |
|
|||
|
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003976 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.005972 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007675 |
|
|||
|
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.004537 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003452 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003977 |
|
|||
|
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003490 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004164 |
|
|||
|
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003988 |
|
|||
|
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.004005 |
|
|||
|
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.005044 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003442 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004164 |
|
|||
|
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003988 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007477 |
|
|||
|
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003793 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004091 |
|
|||
|
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003453 |
|
|||
|
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003793 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004091 |
|
|||
|
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003453 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003552 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006863 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003880 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004658 |
|
|||
|
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003715 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003729 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003735 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.007974 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011876 |
|
|||
|
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.003898 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003880 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004658 |
|
|||
|
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003715 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003729 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.007974 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011876 |
|
|||
|
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.003898 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003735 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008151 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004119 |
|
|||
|
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.004145 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004077 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003383 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009515 |
|
|||
|
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003730 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.005149 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.004166 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.008174 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.005957 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005333 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007442 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004137 |
|
|||
|
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.003715 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008151 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004119 |
|
|||
|
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.004145 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004077 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003383 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009515 |
|
|||
|
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003730 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.005149 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.004166 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.008174 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.005957 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005333 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007442 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004137 |
|
|||
|
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.003715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199291
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003365
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.839996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4360744488 11.8661893712
|
|||
|
2 0.6560879987 17.8530626070
|
|||
|
3 0.8382488046 22.8099102854
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.912312470612846
|
|||
|
@@ 6 2 -198.692298920786470
|
|||
|
@@ 6 3 -198.510138114846995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.3468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5480
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.894363 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.248837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.273059 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.089249 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.109442 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.075967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073066
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8531 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.955675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.062698 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.109208 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.055187 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064186 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.049493 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.057901 |
|
|||
|
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.050076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8099 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7327 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2673 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1290
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.920940 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.201783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.162428 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.095961 |
|
|||
|
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.091614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060885
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.838249
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436079 11.866316
|
|||
|
2 0.656084 17.852942
|
|||
|
3 0.838247 22.809873
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.510139491638256
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.3466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5480
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.894363 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.248838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.273057 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.089249 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.109441 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.075966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186176
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073066
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.955675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.062698 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.109208 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.055187 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064186 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.049493 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.057901 |
|
|||
|
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.050076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8099 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7326 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2674 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1290
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.920940 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.201782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.162429 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.095962 |
|
|||
|
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.091614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060885
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.656084
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436590 11.880217
|
|||
|
2 0.655879 17.847370
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.655879
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436590 11.880231
|
|||
|
2 0.655878 17.847357
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.692508580032268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.8657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.1343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5717
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.895556 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.248805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.270169 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.088499 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.108749 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0544 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9456 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9773
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.956126 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.062338 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.108176 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.054533 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.063464 |
|
|||
|
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.048815 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.057140 |
|
|||
|
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.049341 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048767
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.436590
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.437166 11.895885
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.437166
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.437164 11.895850
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.911222478600592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8958 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.0919 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.9081 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5975
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.896821 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.248781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.267068 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.087679 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.107980 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.074587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186646
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071856
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.833061
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4053994532 11.0314802792
|
|||
|
2 0.6423949380 17.4804554717
|
|||
|
3 0.8055211320 21.9193450134
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.942987466256312
|
|||
|
@@ 6 2 -198.705991981469168
|
|||
|
@@ 6 3 -198.542865787394135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0315 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4131 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2292 % / 2.3578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1364
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.943414 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.276896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.106705 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049902 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035486 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0179 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5788 % / 1.4033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0322
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.973103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031143 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.055020 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045330 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.031233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198008
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 43.5890 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.0071 % / 53.4040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.593895 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.216851 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.132801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.650420 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.201230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9386
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.132044
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.150215
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.805521
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405455 11.032988
|
|||
|
2 0.642353 17.479318
|
|||
|
3 0.806234 21.938750
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.806234
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405455 11.032994
|
|||
|
2 0.642357 17.479412
|
|||
|
3 0.806223 21.938439
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.542164087510713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4197 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2289 % / 2.3514 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.943463 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.276844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.106497 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049844 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0229 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5773 % / 1.3998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0413
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.973129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031118 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.054951 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045262 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.031170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198013
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.7003 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.9509 % / 52.3487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8991
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.603871 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.213354 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.135232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.643599 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.199591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9394
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.133717
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148728
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.642357
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405783 11.041924
|
|||
|
2 0.642143 17.473613
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.642143
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405783 11.041921
|
|||
|
2 0.642143 17.473587
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.706244374817146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2277 % / 2.3145 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.943748 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.276543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.105302 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049533 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.035099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031889
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0516 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5686 % / 1.3798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0940
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.973254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.030958 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.054511 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.044860 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.030822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198042
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027917
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.405783
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406229 11.054064
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.406229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406230 11.054070
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.942157316808817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2263 % / 2.2672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2533
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.944114 |
|
|||
|
| 5 2 | 2 1 | 32 | | 0.276149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.103738 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049108 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.034702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197491
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031582
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.839996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4360744488 11.8661893712
|
|||
|
2 0.6560879987 17.8530626070
|
|||
|
3 0.8382488046 22.8099102854
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.912312470612790
|
|||
|
@@ 7 2 -198.692298920786470
|
|||
|
@@ 7 3 -198.510138114846995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.3468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5480
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.894363 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.248837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.273059 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.089249 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.109442 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.075967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073066
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8531 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.955675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.062698 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.109208 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.055187 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064186 |
|
|||
|
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.050076 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.057901 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.049493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8099 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7327 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2673 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1290
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.920940 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.201783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.162428 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.095961 |
|
|||
|
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.091614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060885
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.838249
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436079 11.866316
|
|||
|
2 0.656084 17.852942
|
|||
|
3 0.838247 22.809873
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.510139491638228
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.3466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5480
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.894363 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.248838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.273057 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.089249 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.109441 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.075966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186176
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073066
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.955675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.062698 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.109208 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.055187 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064186 |
|
|||
|
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.050076 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.057901 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.049493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8099 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7326 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2674 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1290
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.920940 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.201782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.162429 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.095962 |
|
|||
|
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.091614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060885
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.656084
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436590 11.880217
|
|||
|
2 0.655879 17.847370
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.655879
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436590 11.880231
|
|||
|
2 0.655878 17.847357
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.692508580032268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.8657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.1343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5717
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.895556 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.248805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.270169 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.088499 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.108749 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.075285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0544 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9456 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9773
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.956126 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.062338 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.108176 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.054533 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.063464 |
|
|||
|
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.049341 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.057140 |
|
|||
|
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.048815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048767
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.436590
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.437166 11.895885
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.437166
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.437164 11.895850
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.911222478600536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8958 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.0919 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.9081 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5975
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.896821 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.248781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.267068 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.087679 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.107980 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.074587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186646
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071856
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.833061
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4053994532 11.0314802792
|
|||
|
2 0.6423949380 17.4804554717
|
|||
|
3 0.8055211320 21.9193450134
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.942987466256284
|
|||
|
@@ 7 2 -198.705991981469168
|
|||
|
@@ 7 3 -198.542865787394106
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0315 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4131 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2292 % / 2.3578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1364
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.943414 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.276896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.106705 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049902 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035486 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0179 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5788 % / 1.4033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0322
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.973103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031143 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.055020 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045330 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.031233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198008
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 43.5890 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.0071 % / 53.4040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.593895 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.216851 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.132801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.650420 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.201230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9386
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.132044
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.150215
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.805521
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405455 11.032988
|
|||
|
2 0.642353 17.479318
|
|||
|
3 0.806234 21.938750
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.806234
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405455 11.032994
|
|||
|
2 0.642357 17.479412
|
|||
|
3 0.806223 21.938439
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.542164087510713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4197 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2289 % / 2.3514 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.943463 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.276844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.106497 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049844 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0229 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5773 % / 1.3998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0413
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.973129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031118 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.054951 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045262 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.031170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198013
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.7003 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.9509 % / 52.3487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8991
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.603871 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.213354 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.135232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.643599 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.199591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9394
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.133717
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148728
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.642357
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405783 11.041924
|
|||
|
2 0.642143 17.473613
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.642143
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405783 11.041921
|
|||
|
2 0.642143 17.473587
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.706244374817146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2277 % / 2.3145 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.943748 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.276543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.105302 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049533 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.035099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031889
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0516 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5686 % / 1.3798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0940
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.973254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.030958 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.054511 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.044860 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.030822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198042
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027917
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.405783
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406229 11.054064
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.406229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406230 11.054070
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.942157316808760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2263 % / 2.2672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2533
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.944114 |
|
|||
|
| 5 3 | 2 1 | 40 | | 0.276149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.103738 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049108 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.034702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197491
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031582
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.798287
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6414386332 17.4544330954
|
|||
|
2 0.7616680081 20.7260408088
|
|||
|
3 0.7652632761 20.8238730279
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.706948286232176
|
|||
|
@@ 8 2 -198.586718911345741
|
|||
|
@@ 8 3 -198.583123643337103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4544 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8123 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1877 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0905
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.061527 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.061527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.657291 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.657291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9336
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018026
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7260 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2047 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.682298 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.682298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078808 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.078808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194118
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0284 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.681285 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.681285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078824 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.078824 |
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.056418 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.056418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193937
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048874
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.765263
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.642214 17.475528
|
|||
|
2 0.761637 20.725191
|
|||
|
3 0.765233 20.823062
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -198.583153450524293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8248 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.062029 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.062029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.657217 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.657217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9336
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018164
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7252 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2243 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0391
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.682371 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.682371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078674 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.078674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194138
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048065
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8231 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0341 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9701
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.681308 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.681308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078706 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.078706 |
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.056755 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.056755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193942
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048851
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.761637
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.642298 17.477823
|
|||
|
2 0.761633 20.725087
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.586753951241974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8248 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.062029 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.062029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.657217 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.657217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9336
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018164
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2257 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0396
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.682377 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.682377 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.078670 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.078670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194140
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048060
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.642298
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.645019 17.551856
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.645019
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.644958 17.550209
|
|||
|
|
|||
|
Converged root to diff. 0.000061 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.703428580938180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8716 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0938
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.063866 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.063866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.656919 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.656919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9334
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018672
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199127
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.800449
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6451468564 17.5553389804
|
|||
|
2 0.7494486864 20.3935361511
|
|||
|
3 0.7636076897 20.7788222312
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.703240063076720
|
|||
|
@@ 8 2 -198.598938233050461
|
|||
|
@@ 8 3 -198.584779229700729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1513 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2025 % / 95.6463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2081
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.140676 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.140676 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.645580 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.645580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9344
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040749
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9539 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5208 % / 1.5254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9190
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.692543 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.692543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039812 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039812 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032103 |
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.033480 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032103 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.033480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197943
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028609
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5883 % / 1.5472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7696
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.695004 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.695004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.040228 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.040228 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032393 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.032393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197853
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029227
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.763608
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.646003 17.578629
|
|||
|
2 0.749412 20.392548
|
|||
|
3 0.763584 20.778185
|
|||
|
|
|||
|
Converged root to diff. 0.000023 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -198.584802657286900
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.2298 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2026 % / 95.5676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.142063 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.142063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.645278 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.645278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9344
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041133
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9552 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5191 % / 1.5257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9214
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.692552 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.692552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039747 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039747 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032040 |
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.033749 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032040 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.033749 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197945
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8770 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5854 % / 1.5375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7900
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.695050 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.695050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.040158 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.040158 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032336 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.032336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197866
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029141
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.749412
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.646330 17.587544
|
|||
|
2 0.749402 20.392269
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.598984803430653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.2605 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2026 % / 95.5368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2110
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.142601 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.142601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.645163 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.645163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9344
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041282
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5185 % / 1.5259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9220
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.692555 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.692555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039726 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039726 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032020 |
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.033850 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032020 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.033850 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197945
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028596
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.646330
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.648652 17.650715
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.648652
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.648603 17.649392
|
|||
|
|
|||
|
Converged root to diff. 0.000049 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.699783688496353
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.4861 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2029 % / 95.3110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.146492 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.146492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.644274 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.644274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9344
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042361
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195462
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7711611627
|
|||
|
Total MP2 energy: -199.3291340966
|
|||
|
Total CC2 energy: -199.3349914373
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8825815 | 24.01626 | 193704.244 | 96.01 |
|
|||
|
| ^1Ag | 2 | 0.9136430 | 24.86149 | 200521.468 | 94.30 |
|
|||
|
| ^1Ag | 3 | 0.9200885 | 25.03688 | 201936.077 | 95.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8316086 | 22.62922 | 182516.989 | 98.95 |
|
|||
|
| ^3Ag | 2 | 0.8652927 | 23.54581 | 189909.792 | 98.66 |
|
|||
|
| ^3Ag | 3 | 0.8998531 | 24.48625 | 197494.921 | 98.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2655596 | 7.22624 | 58283.589 | 96.52 |
|
|||
|
| ^1B3u | 2 | 0.7276803 | 19.80119 | 159707.355 | 94.98 |
|
|||
|
| ^1B3u | 3 | 0.8415152 | 22.89879 | 184691.230 | 93.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2133326 | 5.80508 | 46821.102 | 98.95 |
|
|||
|
| ^3B3u | 2 | 0.7134448 | 19.41382 | 156583.043 | 98.27 |
|
|||
|
| ^3B3u | 3 | 0.8230972 | 22.39761 | 180648.950 | 97.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2655596 | 7.22624 | 58283.589 | 96.52 |
|
|||
|
| ^1B2u | 2 | 0.7276803 | 19.80119 | 159707.355 | 94.98 |
|
|||
|
| ^1B2u | 3 | 0.8415152 | 22.89879 | 184691.230 | 93.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2133326 | 5.80508 | 46821.102 | 98.95 |
|
|||
|
| ^3B2u | 2 | 0.7134448 | 19.41382 | 156583.043 | 98.27 |
|
|||
|
| ^3B2u | 3 | 0.8230972 | 22.39761 | 180648.950 | 97.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8825815 | 24.01627 | 193704.256 | 95.64 |
|
|||
|
| ^1B1g | 2 | 0.8827609 | 24.02115 | 193743.619 | 95.88 |
|
|||
|
| ^1B1g | 3 | 0.9420403 | 25.63422 | 206753.943 | 93.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8652930 | 23.54582 | 189909.858 | 98.66 |
|
|||
|
| ^3B1g | 2 | 0.8832435 | 24.03428 | 193849.550 | 98.40 |
|
|||
|
| ^3B1g | 3 | 0.9365715 | 25.48541 | 205553.680 | 97.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6347579 | 17.27264 | 139313.245 | 96.56 |
|
|||
|
| ^1B1u | 2 | 0.7510174 | 20.43622 | 164829.269 | 95.46 |
|
|||
|
| ^1B1u | 3 | 0.8220813 | 22.36997 | 180425.995 | 94.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4244261 | 11.54922 | 93150.758 | 99.46 |
|
|||
|
| ^3B1u | 2 | 0.7171228 | 19.51390 | 157390.254 | 98.56 |
|
|||
|
| ^3B1u | 3 | 0.7383410 | 20.09128 | 162047.112 | 98.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4581257 | 12.46624 | 100546.977 | 95.16 |
|
|||
|
| ^1B2g | 2 | 0.6446511 | 17.54185 | 141484.557 | 95.26 |
|
|||
|
| ^1B2g | 3 | 0.8304842 | 22.59863 | 182270.221 | 95.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4165376 | 11.33456 | 91419.426 | 98.73 |
|
|||
|
| ^3B2g | 2 | 0.6319982 | 17.19755 | 138707.572 | 98.31 |
|
|||
|
| ^3B2g | 3 | 0.8265216 | 22.49080 | 181400.514 | 98.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4581257 | 12.46624 | 100546.977 | 95.16 |
|
|||
|
| ^1B3g | 2 | 0.6446511 | 17.54185 | 141484.557 | 95.26 |
|
|||
|
| ^1B3g | 3 | 0.8304842 | 22.59863 | 182270.221 | 95.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4165376 | 11.33456 | 91419.426 | 98.73 |
|
|||
|
| ^3B3g | 2 | 0.6319982 | 17.19755 | 138707.572 | 98.31 |
|
|||
|
| ^3B3g | 3 | 0.8265216 | 22.49080 | 181400.514 | 98.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.7510187 | 20.43626 | 164829.543 | 95.46 |
|
|||
|
| ^1Au | 2 | 0.7530865 | 20.49252 | 165283.370 | 95.61 |
|
|||
|
| ^1Au | 3 | 1.0733417 | 29.20711 | 235571.270 | 93.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.7383433 | 20.09134 | 162047.619 | 98.38 |
|
|||
|
| ^3Au | 2 | 0.7534126 | 20.50140 | 165354.943 | 98.26 |
|
|||
|
| ^3Au | 3 | 1.0660393 | 29.00841 | 233968.583 | 97.48 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.4524099548
|
|||
|
2 ^1Ag -198.4213483943
|
|||
|
3 ^1Ag -198.4149029611
|
|||
|
1 ^3Ag -198.5033828388
|
|||
|
2 ^3Ag -198.4696987492
|
|||
|
3 ^3Ag -198.4351383592
|
|||
|
1 ^1B3u -199.0694318625
|
|||
|
2 ^1B3u -198.6073111780
|
|||
|
3 ^1B3u -198.4934762693
|
|||
|
1 ^3B3u -199.1216587990
|
|||
|
2 ^3B3u -198.6215465921
|
|||
|
3 ^3B3u -198.5118942496
|
|||
|
1 ^1B2u -199.0694318625
|
|||
|
2 ^1B2u -198.6073111780
|
|||
|
3 ^1B2u -198.4934762693
|
|||
|
1 ^3B2u -199.1216587990
|
|||
|
2 ^3B2u -198.6215465921
|
|||
|
3 ^3B2u -198.5118942496
|
|||
|
1 ^1B1g -198.4524098971
|
|||
|
2 ^1B1g -198.4522305499
|
|||
|
3 ^1B1g -198.3929511505
|
|||
|
1 ^3B1g -198.4696984482
|
|||
|
2 ^3B1g -198.4517478886
|
|||
|
3 ^3B1g -198.3984199516
|
|||
|
1 ^1B1u -198.7002335801
|
|||
|
2 ^1B1u -198.5839740218
|
|||
|
3 ^1B1u -198.5129101081
|
|||
|
1 ^3B1u -198.9105653516
|
|||
|
2 ^3B1u -198.6178686684
|
|||
|
3 ^3B1u -198.5966504597
|
|||
|
1 ^1B2g -198.8768656980
|
|||
|
2 ^1B2g -198.6903403575
|
|||
|
3 ^1B2g -198.5045071968
|
|||
|
1 ^3B2g -198.9184538795
|
|||
|
2 ^3B2g -198.7029932301
|
|||
|
3 ^3B2g -198.5084698747
|
|||
|
1 ^1B3g -198.8768656980
|
|||
|
2 ^1B3g -198.6903403575
|
|||
|
3 ^1B3g -198.5045071968
|
|||
|
1 ^3B3g -198.9184538795
|
|||
|
2 ^3B3g -198.7029932301
|
|||
|
3 ^3B3g -198.5084698747
|
|||
|
1 ^1Au -198.5839727728
|
|||
|
2 ^1Au -198.5819049846
|
|||
|
3 ^1Au -198.2616497457
|
|||
|
1 ^3Au -198.5966481527
|
|||
|
2 ^3Au -198.5815788757
|
|||
|
3 ^3Au -198.2689521251
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7711611627
|
|||
|
Total RSTAR energy: -199.3349914373
|
|||
|
Total CCSD energy: -199.3300119917
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.7175612 | 19.52583 | 157486.475 | 1.14 |
|
|||
|
| ^1Ag | 2 | 0.7267470 | 19.77579 | 159502.527 | 2.54 |
|
|||
|
| ^1Ag | 3 | 0.8911299 | 24.24888 | 195580.413 | 96.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8326158 | 22.65663 | 182738.034 | 99.01 |
|
|||
|
| ^3Ag | 2 | 0.8703952 | 23.68466 | 191029.659 | 98.86 |
|
|||
|
| ^3Ag | 3 | 0.8991488 | 24.46708 | 197340.352 | 98.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2636243 | 7.17358 | 57858.844 | 95.53 |
|
|||
|
| ^1B3u | 2 | 0.7400471 | 20.13771 | 162421.558 | 95.25 |
|
|||
|
| ^1B3u | 3 | 0.8566759 | 23.31134 | 188018.634 | 93.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2101917 | 5.71961 | 46131.741 | 98.81 |
|
|||
|
| ^3B3u | 2 | 0.7229196 | 19.67164 | 158662.501 | 98.51 |
|
|||
|
| ^3B3u | 3 | 0.8375752 | 22.79158 | 183826.508 | 97.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2636243 | 7.17358 | 57858.844 | 95.53 |
|
|||
|
| ^1B2u | 2 | 0.7400471 | 20.13771 | 162421.558 | 95.25 |
|
|||
|
| ^1B2u | 3 | 0.8566759 | 23.31134 | 188018.634 | 93.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2101917 | 5.71961 | 46131.741 | 98.81 |
|
|||
|
| ^3B2u | 2 | 0.7229196 | 19.67164 | 158662.501 | 98.51 |
|
|||
|
| ^3B2u | 3 | 0.8375752 | 22.79158 | 183826.508 | 97.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.7175612 | 19.52583 | 157486.483 | 0.65 |
|
|||
|
| ^1B1g | 2 | 0.8909317 | 24.24348 | 195536.898 | 96.29 |
|
|||
|
| ^1B1g | 3 | 0.8911300 | 24.24888 | 195580.419 | 95.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.6983072 | 19.00191 | 153260.715 | 2.20 |
|
|||
|
| ^3B1g | 2 | 0.8703974 | 23.68472 | 191030.155 | 98.86 |
|
|||
|
| ^3B1g | 3 | 0.8912790 | 24.25294 | 195613.126 | 98.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6346385 | 17.26939 | 139287.048 | 95.83 |
|
|||
|
| ^1B1u | 2 | 0.7611937 | 20.71313 | 167062.703 | 95.73 |
|
|||
|
| ^1B1u | 3 | 0.8396223 | 22.84729 | 184275.804 | 95.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4124759 | 11.22404 | 90527.991 | 99.38 |
|
|||
|
| ^3B1u | 2 | 0.7219852 | 19.64622 | 158457.434 | 98.38 |
|
|||
|
| ^3B1u | 3 | 0.7451151 | 20.27561 | 163533.854 | 97.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4459572 | 12.13511 | 97876.292 | 91.46 |
|
|||
|
| ^1B2g | 2 | 0.6561975 | 17.85604 | 144018.701 | 95.51 |
|
|||
|
| ^1B2g | 3 | 0.8399956 | 22.85744 | 184357.719 | 95.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4107272 | 11.17646 | 90144.200 | 98.29 |
|
|||
|
| ^3B2g | 2 | 0.6416743 | 17.46085 | 140831.238 | 98.55 |
|
|||
|
| ^3B2g | 3 | 0.8330610 | 22.66874 | 182835.745 | 98.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4459572 | 12.13511 | 97876.292 | 91.46 |
|
|||
|
| ^1B3g | 2 | 0.6561975 | 17.85604 | 144018.701 | 95.51 |
|
|||
|
| ^1B3g | 3 | 0.8399956 | 22.85744 | 184357.719 | 95.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4107272 | 11.17646 | 90144.200 | 98.29 |
|
|||
|
| ^3B3g | 2 | 0.6416743 | 17.46085 | 140831.238 | 98.55 |
|
|||
|
| ^3B3g | 3 | 0.8330610 | 22.66874 | 182835.745 | 98.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.7602192 | 20.68662 | 166848.831 | 88.68 |
|
|||
|
| ^1Au | 2 | 0.7611938 | 20.71314 | 167062.729 | 95.73 |
|
|||
|
| ^1Au | 3 | 0.7982874 | 21.72251 | 175203.840 | 10.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.7451156 | 20.27563 | 163533.975 | 97.76 |
|
|||
|
| ^3Au | 2 | 0.7633482 | 20.77176 | 167535.555 | 98.53 |
|
|||
|
| ^3Au | 3 | 0.8004494 | 21.78133 | 175678.326 | 15.97 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.6124508083
|
|||
|
2 ^1Ag -198.6032649962
|
|||
|
3 ^1Ag -198.4388820520
|
|||
|
1 ^3Ag -198.4973962394
|
|||
|
2 ^3Ag -198.4596168129
|
|||
|
3 ^3Ag -198.4308631818
|
|||
|
1 ^1B3u -199.0663876987
|
|||
|
2 ^1B3u -198.5899649148
|
|||
|
3 ^1B3u -198.4733360534
|
|||
|
1 ^3B3u -199.1198203138
|
|||
|
2 ^3B3u -198.6070924390
|
|||
|
3 ^3B3u -198.4924367872
|
|||
|
1 ^1B2u -199.0663876987
|
|||
|
2 ^1B2u -198.5899649148
|
|||
|
3 ^1B2u -198.4733360534
|
|||
|
1 ^3B2u -199.1198203138
|
|||
|
2 ^3B2u -198.6070924390
|
|||
|
3 ^3B2u -198.4924367872
|
|||
|
1 ^1B1g -198.6124507686
|
|||
|
2 ^1B1g -198.4390803226
|
|||
|
3 ^1B1g -198.4388820262
|
|||
|
1 ^3B1g -198.6317047848
|
|||
|
2 ^3B1g -198.4596145520
|
|||
|
3 ^3B1g -198.4387330013
|
|||
|
1 ^1B1u -198.6953734979
|
|||
|
2 ^1B1u -198.5688183033
|
|||
|
3 ^1B1u -198.4903896435
|
|||
|
1 ^3B1u -198.9175361132
|
|||
|
2 ^3B1u -198.6080267908
|
|||
|
3 ^3B1u -198.5848969191
|
|||
|
1 ^1B2g -198.8840547897
|
|||
|
2 ^1B2g -198.6738145026
|
|||
|
3 ^1B2g -198.4900164119
|
|||
|
1 ^3B2g -198.9192847921
|
|||
|
2 ^3B2g -198.6883376533
|
|||
|
3 ^3B2g -198.4969510347
|
|||
|
1 ^1B3g -198.8840547897
|
|||
|
2 ^1B3g -198.6738145026
|
|||
|
3 ^1B3g -198.4900164119
|
|||
|
1 ^3B3g -198.9192847921
|
|||
|
2 ^3B3g -198.6883376533
|
|||
|
3 ^3B3g -198.4969510347
|
|||
|
1 ^1Au -198.5697927759
|
|||
|
2 ^1Au -198.5688181812
|
|||
|
3 ^1Au -198.5317245515
|
|||
|
1 ^3Au -198.5848963702
|
|||
|
2 ^3Au -198.5666638300
|
|||
|
3 ^3Au -198.5295626360
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7711611627
|
|||
|
Total RSTAR energy: -199.3300119917
|
|||
|
Total CC3 energy: -199.3483869194
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5527372 | 15.04075 | 121311.801 | 0.32 |
|
|||
|
| ^1Ag | 2 | 0.5695708 | 15.49881 | 125006.339 | 1.00 |
|
|||
|
| ^1Ag | 3 | 0.8913673 | 24.25534 | 195632.504 | 95.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8344966 | 22.70781 | 183150.830 | 98.71 |
|
|||
|
| ^3Ag | 2 | 0.8716535 | 23.71890 | 191305.826 | 98.51 |
|
|||
|
| ^3Ag | 3 | 0.8966842 | 24.40002 | 196799.435 | 98.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2620073 | 7.12958 | 57503.961 | 94.44 |
|
|||
|
| ^1B3u | 2 | 0.7382403 | 20.08854 | 162025.020 | 93.42 |
|
|||
|
| ^1B3u | 3 | 0.8511531 | 23.16105 | 186806.518 | 89.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2097648 | 5.70799 | 46038.049 | 98.56 |
|
|||
|
| ^3B3u | 2 | 0.7216835 | 19.63801 | 158391.214 | 97.90 |
|
|||
|
| ^3B3u | 3 | 0.8327124 | 22.65926 | 182759.252 | 96.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2620073 | 7.12958 | 57503.961 | 94.44 |
|
|||
|
| ^1B2u | 2 | 0.7382403 | 20.08854 | 162025.020 | 93.42 |
|
|||
|
| ^1B2u | 3 | 0.8511531 | 23.16105 | 186806.518 | 89.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2097648 | 5.70799 | 46038.049 | 98.56 |
|
|||
|
| ^3B2u | 2 | 0.7216835 | 19.63801 | 158391.214 | 97.90 |
|
|||
|
| ^3B2u | 3 | 0.8327124 | 22.65926 | 182759.252 | 96.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5527371 | 15.04074 | 121311.774 | 0.18 |
|
|||
|
| ^1B1g | 2 | 0.8913677 | 24.25535 | 195632.599 | 94.45 |
|
|||
|
| ^1B1g | 3 | 0.8919746 | 24.27186 | 195765.784 | 95.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5271919 | 14.34562 | 115705.239 | 0.62 |
|
|||
|
| ^3B1g | 2 | 0.8716536 | 23.71890 | 191305.843 | 98.51 |
|
|||
|
| ^3B1g | 3 | 0.8915799 | 24.26112 | 195679.177 | 98.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6302691 | 17.15049 | 138328.067 | 94.91 |
|
|||
|
| ^1B1u | 2 | 0.7616330 | 20.72509 | 167159.114 | 94.23 |
|
|||
|
| ^1B1u | 3 | 0.8355369 | 22.73611 | 183379.140 | 92.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4145429 | 11.28029 | 90981.650 | 99.29 |
|
|||
|
| ^3B1u | 2 | 0.6486019 | 17.64936 | 142351.662 | 4.48 |
|
|||
|
| ^3B1u | 3 | 0.6516916 | 17.73343 | 143029.766 | 7.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4371644 | 11.89585 | 95946.504 | 87.09 |
|
|||
|
| ^1B2g | 2 | 0.6558783 | 17.84736 | 143948.655 | 94.05 |
|
|||
|
| ^1B2g | 3 | 0.8382474 | 22.80987 | 183974.044 | 90.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4062296 | 11.05407 | 89157.091 | 97.51 |
|
|||
|
| ^3B2g | 2 | 0.6421425 | 17.47359 | 140933.997 | 98.05 |
|
|||
|
| ^3B2g | 3 | 0.8062228 | 21.93844 | 176945.457 | 44.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4371644 | 11.89585 | 95946.504 | 87.09 |
|
|||
|
| ^1B3g | 2 | 0.6558783 | 17.84736 | 143948.655 | 94.05 |
|
|||
|
| ^1B3g | 3 | 0.8382474 | 22.80987 | 183974.044 | 90.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4062296 | 11.05407 | 89157.091 | 97.51 |
|
|||
|
| ^3B3g | 2 | 0.6421425 | 17.47359 | 140933.997 | 98.05 |
|
|||
|
| ^3B3g | 3 | 0.8062228 | 21.93844 | 176945.457 | 44.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.6449583 | 17.55021 | 141551.992 | 0.87 |
|
|||
|
| ^1Au | 2 | 0.7616330 | 20.72509 | 167159.113 | 94.23 |
|
|||
|
| ^1Au | 3 | 0.7652335 | 20.82306 | 167949.332 | 94.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.6486032 | 17.64939 | 142351.954 | 4.49 |
|
|||
|
| ^3Au | 2 | 0.7494021 | 20.39227 | 164474.752 | 97.96 |
|
|||
|
| ^3Au | 3 | 0.7635843 | 20.77818 | 167587.373 | 97.88 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.7956496792
|
|||
|
2 ^1Ag -198.7788161252
|
|||
|
3 ^1Ag -198.4570196355
|
|||
|
1 ^3Ag -198.5138903300
|
|||
|
2 ^3Ag -198.4767334302
|
|||
|
3 ^3Ag -198.4517027099
|
|||
|
1 ^1B3u -199.0863795923
|
|||
|
2 ^1B3u -198.6101466022
|
|||
|
3 ^1B3u -198.4972337879
|
|||
|
1 ^3B3u -199.1386221323
|
|||
|
2 ^3B3u -198.6267034399
|
|||
|
3 ^3B3u -198.5156744893
|
|||
|
1 ^1B2u -199.0863795923
|
|||
|
2 ^1B2u -198.6101466022
|
|||
|
3 ^1B2u -198.4972337879
|
|||
|
1 ^3B2u -199.1386221323
|
|||
|
2 ^3B2u -198.6267034399
|
|||
|
3 ^3B2u -198.5156744893
|
|||
|
1 ^1B1g -198.7956498032
|
|||
|
2 ^1B1g -198.4570192017
|
|||
|
3 ^1B1g -198.4564123679
|
|||
|
1 ^3B1g -198.8211950556
|
|||
|
2 ^3B1g -198.4767333543
|
|||
|
3 ^3B1g -198.4568069805
|
|||
|
1 ^1B1u -198.7181178663
|
|||
|
2 ^1B1u -198.5867539490
|
|||
|
3 ^1B1u -198.5128500693
|
|||
|
1 ^3B1u -198.9338440161
|
|||
|
2 ^3B1u -198.6997850157
|
|||
|
3 ^3B1u -198.6966953506
|
|||
|
1 ^1B2g -198.9112224786
|
|||
|
2 ^1B2g -198.6925085800
|
|||
|
3 ^1B2g -198.5101394916
|
|||
|
1 ^3B2g -198.9421573168
|
|||
|
2 ^3B2g -198.7062443748
|
|||
|
3 ^3B2g -198.5421640875
|
|||
|
1 ^1B3g -198.9112224786
|
|||
|
2 ^1B3g -198.6925085800
|
|||
|
3 ^1B3g -198.5101394916
|
|||
|
1 ^3B3g -198.9421573168
|
|||
|
2 ^3B3g -198.7062443748
|
|||
|
3 ^3B3g -198.5421640875
|
|||
|
1 ^1Au -198.7034285809
|
|||
|
2 ^1Au -198.5867539512
|
|||
|
3 ^1Au -198.5831534505
|
|||
|
1 ^3Au -198.6997836885
|
|||
|
2 ^3Au -198.5989848034
|
|||
|
3 ^3Au -198.5848026573
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 88191.516 22163.159
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 02:15:03 2020
|
|||
|
Host name : nazare063.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 24 hours 29 minutes 55 seconds
|
|||
|
Total wall time used in DALTON: 6 hours 9 minutes 24 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 02:15:03 2020
|
|||
|
Host name : nazare063.cluster
|